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ENAMINE-ZINC04602383

 MMsINC code: MMs01550625
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC(=O)Nc1ccccc1C(CC)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c1-3-13(2)16-6-4-5-7-17(16)22-18(25)12-27-20-24-23-19(26-20)14-8-10-15(21)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -8.97259  SlogP: 5.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192442  Sterimol/B1: 2.01145  Sterimol/B2: 2.62504  Sterimol/B3: 4.55633
  Sterimol/B4: 9.01176  Sterimol/L: 20.4167 
 
 Surface and Volume Properties
  Accessible surface: 663.865  Positive charged surface: 361.024  Negative charged surface: 302.84  Volume: 356.875
  Hydrophobic surface: 485.342  Hydrophilic surface: 178.523
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.