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MAYBRIDGE-ZINC00125387

 MMsINC code: MMs02136172
Type: Neutral
Formula: C10H9N3O2S
SMILES:   S(C)c1ccc([N+](=O)[O-])cc1-c1n[nH]cc1
InChI:   InChI=1/C10H9N3O2S/c1-16-10-3-2-7(13(14)15)6-8(10)9-4-5-11-12-9/h2-6H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.267 g/mol  logS: -4.02773  SlogP: 2.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100258  Sterimol/B1: 2.37314  Sterimol/B2: 2.37696  Sterimol/B3: 2.54559
  Sterimol/B4: 9.38562  Sterimol/L: 11.4792 
 
 Surface and Volume Properties
  Accessible surface: 416.463  Positive charged surface: 188.106  Negative charged surface: 228.358  Volume: 202.75
  Hydrophobic surface: 222.703  Hydrophilic surface: 193.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.