7-{[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: 7-{[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• 英文别名: 7-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• 化学式: C₁₈H₁₉ClN₆O₄S₃
• mdl: MFCD05667328
• 分子量: 515.0
• InChiKey: OMERHHWMZXXOBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  209
• 氢给体数：
  2
• 氢受体数：
  10

文献信息

• IN SILICO DISCOVERY OF EFFECTIVE ANTIMICROBIALS
  申请人：MASSACHUSETTS INSTITUTE OF TECHOLOGY

  公开号：US20220310198A1

  公开（公告）日：2022-09-29

  The present disclosure relates to antimicrobial compositions, particularly to antibiotic compositions; to methods for identification of antimicrobial compositions involving in silico prediction of antimicrobial activity; and to use of antimicrobial compositions and methods.