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ENAMINE-ZINC05574929

MMsINC code: MMs01624189

Type: Neutral
Formula: C12H11ClN4O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(NN)c([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H11ClN4O4S/c13-8-2-1-3-9(6-8)16-22(20,21)10-4-5-12(17(18)19)11(7-10)15-14/h1-7,15-16H,14H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.763 g/mol  logS: -4.27205  SlogP: 2.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213242  Sterimol/B1: 2.56168  Sterimol/B2: 4.68971  Sterimol/B3: 5.0434
  Sterimol/B4: 6.59612  Sterimol/L: 13.0061 
 
 Surface and Volume Properties
  Accessible surface: 513.283  Positive charged surface: 212.281  Negative charged surface: 301.002  Volume: 266.625
  Hydrophobic surface: 276.249  Hydrophilic surface: 237.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.