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ENAMINE-ZINC06654503

 MMsINC code: MMs01694390
Type: Neutral
Formula: C17H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)N(CC)CC)c2c1cccc2
InChI:   InChI=1/C17H23N3O3S/c1-3-19(4-2)17(21)13-8-7-11-20(12-13)16-14-9-5-6-10-15(14)24(22,23)18-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -2.9511  SlogP: 1.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181566  Sterimol/B1: 3.19386  Sterimol/B2: 3.31378  Sterimol/B3: 5.93119
  Sterimol/B4: 6.15966  Sterimol/L: 15.726 
 
 Surface and Volume Properties
  Accessible surface: 586.197  Positive charged surface: 353.737  Negative charged surface: 232.46  Volume: 325.625
  Hydrophobic surface: 418.741  Hydrophilic surface: 167.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.