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CHEMBLOCK-ZINC04353992

 MMsINC code: MMs00548612
Type: Neutral
Formula: C12H9IN2O4S
SMILES:   Ic1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C12H9IN2O4S/c13-9-4-6-10(7-5-9)14-20(18,19)12-3-1-2-11(8-12)15(16)17/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.184 g/mol  logS: -4.82847  SlogP: 3.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227956  Sterimol/B1: 2.93333  Sterimol/B2: 4.79698  Sterimol/B3: 4.99018
  Sterimol/B4: 5.9516  Sterimol/L: 12.2463 
 
 Surface and Volume Properties
  Accessible surface: 499.862  Positive charged surface: 168.352  Negative charged surface: 331.511  Volume: 261.125
  Hydrophobic surface: 336.695  Hydrophilic surface: 163.167
 
 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.