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ENAMINE-ZINC04865091

 MMsINC code: MMs01559634
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C17H21N3O2S/c1-12(8-9-14-6-4-3-5-7-14)18-16(22)11-23-17-19-13(2)10-15(21)20-17/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,22)(H,19,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=19.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.55152  SlogP: 2.24667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504687  Sterimol/B1: 2.55272  Sterimol/B2: 2.87907  Sterimol/B3: 4.21391
  Sterimol/B4: 7.88126  Sterimol/L: 18.5931 
 
 Surface and Volume Properties
  Accessible surface: 621.31  Positive charged surface: 372.569  Negative charged surface: 248.741  Volume: 323.125
  Hydrophobic surface: 444.39  Hydrophilic surface: 176.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.