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ENAMINE-ZINC03298704

 MMsINC code: MMs01357324
Type: Neutral
Formula: C20H15FN4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1C(=O)N)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H15FN4O2S/c1-11-15-10-17(19(27)23-16-5-3-2-4-14(16)18(22)26)28-20(15)25(24-11)13-8-6-12(21)7-9-13/h2-10H,1H3,(H2,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=117.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.43 g/mol  logS: -6.78712  SlogP: 3.88572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234421  Sterimol/B1: 2.05845  Sterimol/B2: 2.5622  Sterimol/B3: 3.71483
  Sterimol/B4: 9.81719  Sterimol/L: 17.8112 
 
 Surface and Volume Properties
  Accessible surface: 625.014  Positive charged surface: 313.964  Negative charged surface: 305.373  Volume: 345.125
  Hydrophobic surface: 490.849  Hydrophilic surface: 134.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.