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ENAMINE-ZINC01929150

 MMsINC code: MMs01245930
Type: Neutral
Formula: C15H9ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2ccccc2[N+](=O)[O-])\C#N)cc1
InChI:   InChI=1/C15H9ClN2O4S/c16-12-5-7-13(8-6-12)23(21,22)14(10-17)9-11-3-1-2-4-15(11)18(19)20/h1-9H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9081 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: 0.105627  Sterimol/B1: 2.55273  Sterimol/B2: 3.95396  Sterimol/B3: 4.48783
  Sterimol/B4: 6.7815  Sterimol/L: 15.2592 
 
 Surface and Volume Properties
  Accessible surface: 525.055  Positive charged surface: 175.377  Negative charged surface: 349.678  Volume: 281.375
  Hydrophobic surface: 349.651  Hydrophilic surface: 175.404
 
 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.