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ENAMINE-ZINC05825499

 MMsINC code: MMs01641310
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CC(=O)N(C1)C1CCCC1)CC
InChI:   InChI=1/C19H23N3O2S/c1-2-12-7-8-15-16(9-12)25-19(20-15)21-18(24)13-10-17(23)22(11-13)14-5-3-4-6-14/h7-9,13-14H,2-6,10-11H2,1H3,(H,20,21,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=40.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.6727  SlogP: 3.58827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394457  Sterimol/B1: 2.54721  Sterimol/B2: 4.13545  Sterimol/B3: 4.85884
  Sterimol/B4: 5.80911  Sterimol/L: 18.6002 
 
 Surface and Volume Properties
  Accessible surface: 623.503  Positive charged surface: 404.277  Negative charged surface: 219.226  Volume: 342.75
  Hydrophobic surface: 497.977  Hydrophilic surface: 125.526
 
 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.