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ENAMINE-ZINC06087423

 MMsINC code: MMs01655734
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CC1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2S/c1-11-2-4-12(5-3-11)14-9-24-17-16(14)18(23)21(10-19-17)8-15(22)20-13-6-7-13/h2-5,9-10,13H,6-8H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.572  SlogP: 3.11772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051832  Sterimol/B1: 2.23102  Sterimol/B2: 3.14657  Sterimol/B3: 3.52775
  Sterimol/B4: 9.85326  Sterimol/L: 15.6404 
 
 Surface and Volume Properties
  Accessible surface: 593.116  Positive charged surface: 347.624  Negative charged surface: 245.492  Volume: 316.375
  Hydrophobic surface: 450.768  Hydrophilic surface: 142.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.