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CHEMSTAR-ZINC04151114

 MMsINC code: MMs01109167
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1NS(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C13H11ClN2O4S/c14-12-7-6-11(16(17)18)8-13(12)15-21(19,20)9-10-4-2-1-3-5-10/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.51528  SlogP: 3.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728037  Sterimol/B1: 2.7751  Sterimol/B2: 4.0992  Sterimol/B3: 4.20968
  Sterimol/B4: 6.22448  Sterimol/L: 13.7331 
 
 Surface and Volume Properties
  Accessible surface: 501.309  Positive charged surface: 192.577  Negative charged surface: 308.732  Volume: 260.75
  Hydrophobic surface: 354.424  Hydrophilic surface: 146.885
 
 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.