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ENAMINE-ZINC06049124

 MMsINC code: MMs01650917
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c(ccc1C)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C18H19N3O3S/c1-10-4-9-14(25-10)16-15(11(2)19-18(23)21-16)17(22)20-12-5-7-13(24-3)8-6-12/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=50.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.27626  SlogP: 3.42722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13775  Sterimol/B1: 2.15502  Sterimol/B2: 2.93616  Sterimol/B3: 5.09814
  Sterimol/B4: 10.0557  Sterimol/L: 16.3303 
 
 Surface and Volume Properties
  Accessible surface: 596.418  Positive charged surface: 366.173  Negative charged surface: 230.245  Volume: 328.375
  Hydrophobic surface: 470.342  Hydrophilic surface: 126.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.