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NCID-ZINC04921639

 MMsINC code: MMs02416529
Type: Neutral
Formula: C6H3Cl2N3O2S
SMILES:   Clc1cc(S(=O)(=O)N=[N+]=[N-])ccc1Cl
InChI:   InChI=1/C6H3Cl2N3O2S/c7-5-2-1-4(3-6(5)8)14(12,13)11-10-9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.081 g/mol  logS: -3.27219  SlogP: 2.9924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622341  Sterimol/B1: 2.47482  Sterimol/B2: 2.88653  Sterimol/B3: 3.05523
  Sterimol/B4: 5.87844  Sterimol/L: 13.1586 
 
 Surface and Volume Properties
  Accessible surface: 386.776  Positive charged surface: 74.362  Negative charged surface: 312.414  Volume: 172.625
  Hydrophobic surface: 231.078  Hydrophilic surface: 155.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.