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OTAVA-ZINC05012608

 MMsINC code: MMs02587100
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1Cl
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-4-10(17(18)19)7-13(8)22(20,21)16-9-3-5-11(14)12(15)6-9/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.466  SlogP: 4.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306668  Sterimol/B1: 2.04211  Sterimol/B2: 3.77581  Sterimol/B3: 4.91962
  Sterimol/B4: 8.10422  Sterimol/L: 11.807 
 
 Surface and Volume Properties
  Accessible surface: 508.063  Positive charged surface: 164.079  Negative charged surface: 343.984  Volume: 278
  Hydrophobic surface: 353.941  Hydrophilic surface: 154.122
 
 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.