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ENAMINE-ZINC03617222

 MMsINC code: MMs01525295
Type: Neutral
Formula: C15H8Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)\C(=C\c1ccc([N+](=O)[O-])cc1)\C#N
InChI:   InChI=1/C15H8Cl2N2O4S/c16-11-3-6-14(17)15(8-11)24(22,23)13(9-18)7-10-1-4-12(5-2-10)19(20)21/h1-8H/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.211 g/mol  logS: -6.50102  SlogP: 4.23998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916152  Sterimol/B1: 3.73829  Sterimol/B2: 4.2064  Sterimol/B3: 4.61352
  Sterimol/B4: 5.12819  Sterimol/L: 16.7858 
 
 Surface and Volume Properties
  Accessible surface: 544.059  Positive charged surface: 157.491  Negative charged surface: 386.567  Volume: 294.5
  Hydrophobic surface: 357.646  Hydrophilic surface: 186.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.