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PUBCHEM-ZINC03196705

 MMsINC code: MMs03007183
Type: Ionized
Formula: C13H9ClN3O4S-
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=N\c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H9ClN3O4S/c14-12-6-1-9(7-13(12)17(18)19)8-16-10-2-4-11(5-3-10)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)=59.7118 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: 0.0566395  Sterimol/B1: 2.46491  Sterimol/B2: 3.7663  Sterimol/B3: 4.75943
  Sterimol/B4: 4.84818  Sterimol/L: 17.4884 
 
 Surface and Volume Properties
  Accessible surface: 535.505  Positive charged surface: 184.404  Negative charged surface: 351.101  Volume: 268.125
  Hydrophobic surface: 336.501  Hydrophilic surface: 199.004
 
 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:


MMs03007182
PUBCHEM-ZINC03196705