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ENAMINE-ZINC05257050

 MMsINC code: MMs01602500
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)cc(Cl)c1
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-3-12(7-13(8)17(18)19)22(20,21)16-11-5-9(14)4-10(15)6-11/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3323 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: 0.221166  Sterimol/B1: 2.50106  Sterimol/B2: 4.05688  Sterimol/B3: 5.43425
  Sterimol/B4: 7.03289  Sterimol/L: 13.0641 
 
 Surface and Volume Properties
  Accessible surface: 527.05  Positive charged surface: 170.175  Negative charged surface: 356.875  Volume: 277.5
  Hydrophobic surface: 374.175  Hydrophilic surface: 152.875
 
 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.