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ENAMINE-ZINC04602429

 MMsINC code: MMs01550639
Type: Neutral
Formula: C18H15FN4O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C18H15FN4O3S/c1-11(24)20-14-6-8-15(9-7-14)21-16(25)10-27-18-23-22-17(26-18)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=90.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -7.47591  SlogP: 3.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111349  Sterimol/B1: 2.44006  Sterimol/B2: 3.38972  Sterimol/B3: 3.91514
  Sterimol/B4: 4.53762  Sterimol/L: 23.7986 
 
 Surface and Volume Properties
  Accessible surface: 651.957  Positive charged surface: 342.537  Negative charged surface: 309.42  Volume: 335.25
  Hydrophobic surface: 452.33  Hydrophilic surface: 199.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.