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PUBCHEM-ZINC03749147

 MMsINC code: MMs03069566
Type: Ionized
Formula: C13H8ClN2O2S-
SMILES:   Clc1ccc(cc1C)C=1n2cc(nc2SC=1)C(=O)[O-]
InChI:   InChI=1/C13H9ClN2O2S/c1-7-4-8(2-3-9(7)14)11-6-19-13-15-10(12(17)18)5-16(11)13/h2-6H,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.738 g/mol  logS: -4.44293  SlogP: 1.97811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862814  Sterimol/B1: 2.29035  Sterimol/B2: 4.26705  Sterimol/B3: 4.75395
  Sterimol/B4: 4.78379  Sterimol/L: 14.2881 
 
 Surface and Volume Properties
  Accessible surface: 475.051  Positive charged surface: 166.961  Negative charged surface: 308.09  Volume: 241.375
  Hydrophobic surface: 335.122  Hydrophilic surface: 139.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03069565
PUBCHEM-ZINC03749147