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ENAMINE-ZINC03545554

 MMsINC code: MMs01500625
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C18H16FN3O2S/c1-12(13-7-9-15(19)10-8-13)20-16(23)11-25-18-22-21-17(24-18)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -7.53771  SlogP: 3.9407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227405  Sterimol/B1: 2.23729  Sterimol/B2: 2.31879  Sterimol/B3: 4.86815
  Sterimol/B4: 6.38354  Sterimol/L: 20.7833 
 
 Surface and Volume Properties
  Accessible surface: 629.312  Positive charged surface: 318.209  Negative charged surface: 311.103  Volume: 322.875
  Hydrophobic surface: 463.582  Hydrophilic surface: 165.73
 
 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.