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PUBCHEM-ZINC01415148

 MMsINC code: MMs02803392
Type: Neutral
Formula: C18H16N2O2S
SMILES:   s1cc(nc1CC(=O)Nc1ccc(cc1)C)-c1ccc(O)cc1
InChI:   InChI=1/C18H16N2O2S/c1-12-2-6-14(7-3-12)19-17(22)10-18-20-16(11-23-18)13-4-8-15(21)9-5-13/h2-9,11,21H,10H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -4.62494  SlogP: 4.00529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764219  Sterimol/B1: 2.51097  Sterimol/B2: 2.88813  Sterimol/B3: 4.91081
  Sterimol/B4: 6.74028  Sterimol/L: 18.4089 
 
 Surface and Volume Properties
  Accessible surface: 588.329  Positive charged surface: 332.316  Negative charged surface: 256.014  Volume: 305
  Hydrophobic surface: 492.239  Hydrophilic surface: 96.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.