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ASINEX-ZINC00314657

 MMsINC code: MMs00116843
Type: Ionized
Formula: C13H9ClN3O4S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H9ClN3O4S/c14-13-6-3-11(17(18)19)7-9(13)8-16-10-1-4-12(5-2-10)22(15,20)21/h1-8H,(H-,15,20,21)/q-1/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.751 g/mol  logS: -5.08514  SlogP: 2.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533107  Sterimol/B1: 2.4285  Sterimol/B2: 4.73369  Sterimol/B3: 4.85266
  Sterimol/B4: 5.29462  Sterimol/L: 17.0271 
 
 Surface and Volume Properties
  Accessible surface: 532.463  Positive charged surface: 192.618  Negative charged surface: 339.845  Volume: 270
  Hydrophobic surface: 335.936  Hydrophilic surface: 196.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs00116842
ASINEX-ZINC00314657