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ENAMINE-ZINC05794710

 MMsINC code: MMs01639549
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C20H21N3O2S/c1-13-9-14(2)11-17(10-13)19-22-23-20(25-19)26-15(3)18(24)21-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.19057  SlogP: 4.41684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351206  Sterimol/B1: 2.22787  Sterimol/B2: 3.8157  Sterimol/B3: 4.8262
  Sterimol/B4: 7.10417  Sterimol/L: 20.5496 
 
 Surface and Volume Properties
  Accessible surface: 675.844  Positive charged surface: 379.923  Negative charged surface: 295.921  Volume: 356.625
  Hydrophobic surface: 517.417  Hydrophilic surface: 158.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.