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CHEMBRIDGE-ZINC00067547

 MMsINC code: MMs00585695
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H16N2O2S/c1-10-8-11(2)17-15(16-10)20-9-12-4-6-13(7-5-12)14(18)19-3/h4-8H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.68729  SlogP: 3.43874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430352  Sterimol/B1: 2.06767  Sterimol/B2: 3.22209  Sterimol/B3: 4.13999
  Sterimol/B4: 7.22108  Sterimol/L: 17.95 
 
 Surface and Volume Properties
  Accessible surface: 559.933  Positive charged surface: 358.717  Negative charged surface: 201.216  Volume: 276.375
  Hydrophobic surface: 458.06  Hydrophilic surface: 101.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.