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ENAMINE-ZINC04516319

 MMsINC code: MMs01545213
Type: Neutral
Formula: C18H19FN4O2S
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C18H19FN4O2S/c1-3-23-17(15-5-4-10-25-15)21-22-18(23)26-11-16(24)20-12(2)13-6-8-14(19)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.64351  SlogP: 4.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379012  Sterimol/B1: 2.24901  Sterimol/B2: 2.48418  Sterimol/B3: 5.26927
  Sterimol/B4: 6.84913  Sterimol/L: 20.1091 
 
 Surface and Volume Properties
  Accessible surface: 646.881  Positive charged surface: 354.07  Negative charged surface: 292.811  Volume: 341.875
  Hydrophobic surface: 502.093  Hydrophilic surface: 144.788
 
 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.