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CHEMBRIDGE-ZINC00463740

 MMsINC code: MMs00623938
Type: Ionized
Formula: C13H8ClN2O3S2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.803 g/mol  logS: -5.58917  SlogP: 1.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406682  Sterimol/B1: 2.61749  Sterimol/B2: 4.4774  Sterimol/B3: 4.77174
  Sterimol/B4: 4.9389  Sterimol/L: 16.5389 
 
 Surface and Volume Properties
  Accessible surface: 539.912  Positive charged surface: 174.115  Negative charged surface: 365.797  Volume: 273.375
  Hydrophobic surface: 338.382  Hydrophilic surface: 201.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00623937
CHEMBRIDGE-ZINC00463740