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ASINEX-ZINC00300492

 MMsINC code: MMs00113684
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1C
InChI:   InChI=1/C13H11ClN2O4S/c1-9-2-3-10(8-13(9)14)15-21(19,20)12-6-4-11(5-7-12)16(17)18/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.73171  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181394  Sterimol/B1: 3.46856  Sterimol/B2: 3.73433  Sterimol/B3: 4.68489
  Sterimol/B4: 7.1876  Sterimol/L: 13.481 
 
 Surface and Volume Properties
  Accessible surface: 498.675  Positive charged surface: 193.614  Negative charged surface: 305.061  Volume: 261.625
  Hydrophobic surface: 337.685  Hydrophilic surface: 160.99
 
 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.