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ENAMINE-ZINC04602367

 MMsINC code: MMs01550619
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(CC)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c1-3-13(2)14-6-10-17(11-7-14)22-18(25)12-27-20-24-23-19(26-20)15-4-8-16(21)9-5-15/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -9.28604  SlogP: 5.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139575  Sterimol/B1: 2.48028  Sterimol/B2: 2.88241  Sterimol/B3: 4.41919
  Sterimol/B4: 5.05685  Sterimol/L: 23.7661 
 
 Surface and Volume Properties
  Accessible surface: 671.473  Positive charged surface: 373.91  Negative charged surface: 297.563  Volume: 356.5
  Hydrophobic surface: 479.548  Hydrophilic surface: 191.925
 
 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.