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CHEMBRIDGE-ZINC02828887

MMsINC code: MMs00721655

Type: Neutral
Formula: C15H16N2S
SMILES:   S(C\C=C\c1ccccc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H16N2S/c1-12-11-13(2)17-15(16-12)18-10-6-9-14-7-4-3-5-8-14/h3-9,11H,10H2,1-2H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.9924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.373 g/mol  logS: -4.81138  SlogP: 3.89894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392449  Sterimol/B1: 2.06167  Sterimol/B2: 2.60226  Sterimol/B3: 3.89338
  Sterimol/B4: 7.07375  Sterimol/L: 17.3228 
 
 Surface and Volume Properties
  Accessible surface: 528.964  Positive charged surface: 307.048  Negative charged surface: 221.917  Volume: 263.25
  Hydrophobic surface: 454.51  Hydrophilic surface: 74.454
 
 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.