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ASINEX-ZINC04549983

 MMsINC code: MMs00351442
Type: Neutral
Formula: C7H7ClN2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1NS(=O)(=O)C
InChI:   InChI=1/C7H7ClN2O4S/c1-15(13,14)9-7-4-5(10(11)12)2-3-6(7)8/h2-4,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.662 g/mol  logS: -2.74738  SlogP: 1.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153155  Sterimol/B1: 1.969  Sterimol/B2: 4.12288  Sterimol/B3: 4.18704
  Sterimol/B4: 6.00179  Sterimol/L: 11.1185 
 
 Surface and Volume Properties
  Accessible surface: 390.764  Positive charged surface: 128.671  Negative charged surface: 262.093  Volume: 182.5
  Hydrophobic surface: 224.475  Hydrophilic surface: 166.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.