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ENAMINE-ZINC00109551

 MMsINC code: MMs01224263
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(C)c3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O2S/c1-11-13(3)24-17-16(11)18(23)21(10-19-17)9-15(22)20-12(2)14-7-5-4-6-8-14/h4-8,10,12H,9H2,1-3H3,(H,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.68829  SlogP: 3.45344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559724  Sterimol/B1: 2.36968  Sterimol/B2: 3.07498  Sterimol/B3: 4.54874
  Sterimol/B4: 6.32394  Sterimol/L: 18.8798 
 
 Surface and Volume Properties
  Accessible surface: 595.106  Positive charged surface: 343.17  Negative charged surface: 251.936  Volume: 322.875
  Hydrophobic surface: 481.972  Hydrophilic surface: 113.134
 
 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.