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PUBCHEM-ZINC06188167

 MMsINC code: MMs03589387
Type: Neutral
Formula: C15H12N6O2S
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)N\N=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H12N6O2S/c22-21(23)13-5-1-10(2-6-13)8-16-20-15(24)18-12-4-3-11-9-17-19-14(11)7-12/h1-9H,(H,17,19)(H2,18,20,24)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.367 g/mol  logS: -5.54335  SlogP: 2.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215885  Sterimol/B1: 3.00508  Sterimol/B2: 3.31555  Sterimol/B3: 3.8559
  Sterimol/B4: 6.1676  Sterimol/L: 18.764 
 
 Surface and Volume Properties
  Accessible surface: 573.874  Positive charged surface: 281.196  Negative charged surface: 287.312  Volume: 294.875
  Hydrophobic surface: 313.966  Hydrophilic surface: 259.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.