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ENAMINE-ZINC06905769

 MMsINC code: MMs01712200
Type: Neutral
Formula: C21H19FN2O2S2
SMILES:   s1cc(nc1SCC(=O)NC(Cc1ccccc1)C(=O)C)-c1ccc(F)cc1
InChI:   InChI=1/C21H19FN2O2S2/c1-14(25)18(11-15-5-3-2-4-6-15)23-20(26)13-28-21-24-19(12-27-21)16-7-9-17(22)10-8-16/h2-10,12,18H,11,13H2,1H3,(H,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.525 g/mol  logS: -6.90846  SlogP: 4.35777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485891  Sterimol/B1: 2.21666  Sterimol/B2: 3.8039  Sterimol/B3: 3.90289
  Sterimol/B4: 9.5983  Sterimol/L: 19.22 
 
 Surface and Volume Properties
  Accessible surface: 685.085  Positive charged surface: 328.881  Negative charged surface: 356.204  Volume: 378.125
  Hydrophobic surface: 565.944  Hydrophilic surface: 119.141
 
 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.