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PUBCHEM-ZINC06025870

 MMsINC code: MMs03500844
Type: Neutral
Formula: C15H9ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2cc([N+](=O)[O-])ccc2)\C#N)cc1
InChI:   InChI=1/C15H9ClN2O4S/c16-12-4-6-14(7-5-12)23(21,22)15(10-17)9-11-2-1-3-13(8-11)18(19)20/h1-9H/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.766 g/mol  logS: -5.76673  SlogP: 3.58658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132018  Sterimol/B1: 2.45315  Sterimol/B2: 4.17679  Sterimol/B3: 5.57568
  Sterimol/B4: 5.67641  Sterimol/L: 15.0977 
 
 Surface and Volume Properties
  Accessible surface: 529.968  Positive charged surface: 183.008  Negative charged surface: 346.96  Volume: 282.5
  Hydrophobic surface: 348.191  Hydrophilic surface: 181.777
 
 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.