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ENAMINE-ZINC00245462

MMsINC code: MMs01227517

Type: Neutral
Formula: C10H10N2S
SMILES:   s1cc(nc1Nc1ccccc1)C
InChI:   InChI=1/C10H10N2S/c1-8-7-13-10(11-8)12-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -2.78996  SlogP: 3.19512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271015  Sterimol/B1: 2.49836  Sterimol/B2: 2.95401  Sterimol/B3: 3.54618
  Sterimol/B4: 4.20427  Sterimol/L: 13.0759 
 
 Surface and Volume Properties
  Accessible surface: 394.376  Positive charged surface: 219.687  Negative charged surface: 174.689  Volume: 182.625
  Hydrophobic surface: 346.969  Hydrophilic surface: 47.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.