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ENAMINE-ZINC06625800

 MMsINC code: MMs01687386
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1
InChI:   InChI=1/C13H10Cl2N2O4S/c14-11-4-2-1-3-9(11)8-16-22(20,21)10-5-6-12(15)13(7-10)17(18)19/h1-7,16H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.24957  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140582  Sterimol/B1: 4.11537  Sterimol/B2: 4.15163  Sterimol/B3: 4.45083
  Sterimol/B4: 4.89098  Sterimol/L: 15.223 
 
 Surface and Volume Properties
  Accessible surface: 527.811  Positive charged surface: 178.252  Negative charged surface: 349.559  Volume: 276.625
  Hydrophobic surface: 372.198  Hydrophilic surface: 155.613
 
 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.