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ENAMINE-ZINC03444059

 MMsINC code: MMs01446106
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)(CC(C)C)C
InChI:   InChI=1/C18H21N3O2S/c1-12(2)9-18(3)16(22)21(17(23)20-18)10-14-11-24-15(19-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=56.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -5.39723  SlogP: 3.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128036  Sterimol/B1: 2.43248  Sterimol/B2: 4.07719  Sterimol/B3: 5.70735
  Sterimol/B4: 6.34931  Sterimol/L: 14.6938 
 
 Surface and Volume Properties
  Accessible surface: 586.994  Positive charged surface: 337.276  Negative charged surface: 249.718  Volume: 326.75
  Hydrophobic surface: 442.598  Hydrophilic surface: 144.396
 
 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.