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NCID-ZINC01604740

MMsINC code: MMs02257137

Type: Neutral
Formula: C12H9N3O2S3
SMILES:   s1c(C)c(nc1Sc1sc2cc([N+](=O)[O-])ccc2n1)C
InChI:   InChI=1/C12H9N3O2S3/c1-6-7(2)18-11(13-6)20-12-14-9-4-3-8(15(16)17)5-10(9)19-12/h3-5H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.421 g/mol  logS: -6.40537  SlogP: 4.42904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0072856  Sterimol/B1: 2.20922  Sterimol/B2: 2.51176  Sterimol/B3: 2.51207
  Sterimol/B4: 7.09333  Sterimol/L: 16.2192 
 
 Surface and Volume Properties
  Accessible surface: 504.279  Positive charged surface: 191.525  Negative charged surface: 312.755  Volume: 261
  Hydrophobic surface: 388.991  Hydrophilic surface: 115.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.