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CHEMBRIDGE-ZINC02231334

 MMsINC code: MMs00705005
Type: Neutral
Formula: C12H13N3OS
SMILES:   S(Cc1ccccc1)C1=NC(N)=CC(=O)N1C
InChI:   InChI=1/C12H13N3OS/c1-15-11(16)7-10(13)14-12(15)17-8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.75002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.42247  SlogP: 1.8143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756543  Sterimol/B1: 2.03718  Sterimol/B2: 3.61565  Sterimol/B3: 3.62028
  Sterimol/B4: 7.43119  Sterimol/L: 14.3484 
 
 Surface and Volume Properties
  Accessible surface: 466.305  Positive charged surface: 294.72  Negative charged surface: 171.586  Volume: 233
  Hydrophobic surface: 315.209  Hydrophilic surface: 151.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.