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ENAMINE-ZINC02634718

 MMsINC code: MMs01264742
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C2(NC1=O)CCC(CC2)C
InChI:   InChI=1/C19H21N3O2S/c1-13-7-9-19(10-8-13)17(23)22(18(24)21-19)11-15-12-25-16(20-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,21,24)/t13-,19-

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Potential Energy
Epot(MMFF94)=43.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.49696  SlogP: 4.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900259  Sterimol/B1: 2.20998  Sterimol/B2: 3.51858  Sterimol/B3: 4.09438
  Sterimol/B4: 9.06643  Sterimol/L: 14.7567 
 
 Surface and Volume Properties
  Accessible surface: 588.172  Positive charged surface: 361.076  Negative charged surface: 227.096  Volume: 333.625
  Hydrophobic surface: 474.389  Hydrophilic surface: 113.783
 
 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.