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PUBCHEM-ZINC00002129

 MMsINC code: MMs02625552
Type: Tautomer
Formula: C14H9ClN2O3S
SMILES:   Clc1cc\2c(N(C(=O)N)C(=O)/C/2=C(\O)/c2sccc2)cc1
InChI:   InChI=1/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.756 g/mol  logS: -4.43625  SlogP: 3.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281755  Sterimol/B1: 2.64747  Sterimol/B2: 3.85628  Sterimol/B3: 5.21084
  Sterimol/B4: 6.34437  Sterimol/L: 13.7922 
 
 Surface and Volume Properties
  Accessible surface: 486.814  Positive charged surface: 222.627  Negative charged surface: 264.187  Volume: 259.75
  Hydrophobic surface: 340.848  Hydrophilic surface: 145.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02625550
PUBCHEM-ZINC00002129