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ASINEX-ZINC00804096

 MMsINC code: MMs00171682
Type: Neutral
Formula: C19H15F3N2O3S
SMILES:   S(C(C(=O)C)C)c1nc(cc(C(F)(F)F)c1C#N)-c1cc2OCCOc2cc1
InChI:   InChI=1/C19H15F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-3-4-16-17(7-12)27-6-5-26-16/h3-4,7-8,11H,5-6H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.4 g/mol  logS: -6.17758  SlogP: 4.79138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472997  Sterimol/B1: 2.32966  Sterimol/B2: 4.5795  Sterimol/B3: 5.07816
  Sterimol/B4: 8.81491  Sterimol/L: 16.0344 
 
 Surface and Volume Properties
  Accessible surface: 612.995  Positive charged surface: 302.878  Negative charged surface: 304.71  Volume: 338.25
  Hydrophobic surface: 353.149  Hydrophilic surface: 259.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.