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PUBCHEM-ZINC01286543

 MMsINC code: MMs02794512
Type: Neutral
Formula: C12H11N3O2S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc(c1)C
InChI:   InChI=1/C12H11N3O2S/c1-9-6-12(14-8-13-9)18-7-10-2-4-11(5-3-10)15(16)17/h2-6,8H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -4.49192  SlogP: 3.25192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060332  Sterimol/B1: 2.4308  Sterimol/B2: 3.60983  Sterimol/B3: 3.6297
  Sterimol/B4: 5.4623  Sterimol/L: 16.5045 
 
 Surface and Volume Properties
  Accessible surface: 483.099  Positive charged surface: 256.12  Negative charged surface: 226.978  Volume: 236.25
  Hydrophobic surface: 308.484  Hydrophilic surface: 174.615
 
 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.