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MAYBRIDGE-ZINC02150824

 MMsINC code: MMs02158734
Type: Neutral
Formula: C13H7ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2cc(sc2)[N+](=O)[O-])\C#N)cc1
InChI:   InChI=1/C13H7ClN2O4S2/c14-10-1-3-11(4-2-10)22(19,20)12(7-15)5-9-6-13(16(17)18)21-8-9/h1-6,8H/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.794 g/mol  logS: -5.73174  SlogP: 3.64808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135992  Sterimol/B1: 3.4396  Sterimol/B2: 4.31653  Sterimol/B3: 5.11177
  Sterimol/B4: 5.18799  Sterimol/L: 14.9028 
 
 Surface and Volume Properties
  Accessible surface: 521.168  Positive charged surface: 136.133  Negative charged surface: 385.036  Volume: 272.5
  Hydrophobic surface: 337.04  Hydrophilic surface: 184.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.