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CHEMBRIDGE-ZINC00463740

 MMsINC code: MMs00623937
Type: Neutral
Formula: C13H9ClN2O3S2
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1sccc1)C(O)=O
InChI:   InChI=1/C13H9ClN2O3S2/c14-8-4-3-7(12(18)19)6-9(8)15-13(20)16-11(17)10-2-1-5-21-10/h1-6H,(H,18,19)(H2,15,16,17,20)

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Potential Energy
Epot(MMFF94)=102.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.811 g/mol  logS: -5.32872  SlogP: 3.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179817  Sterimol/B1: 2.94224  Sterimol/B2: 3.10074  Sterimol/B3: 3.86944
  Sterimol/B4: 6.19215  Sterimol/L: 16.2617 
 
 Surface and Volume Properties
  Accessible surface: 528.57  Positive charged surface: 213.055  Negative charged surface: 315.515  Volume: 271.75
  Hydrophobic surface: 330.483  Hydrophilic surface: 198.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00623938
CHEMBRIDGE-ZINC00463740