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ASINEX-ZINC00800229

 MMsINC code: MMs00169713
Type: Neutral
Formula: C19H25F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)C1CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C19H25F3N2O2S/c20-19(21,22)18(26)24(14-9-2-1-3-10-14)16(15-11-6-12-27-15)17(25)23-13-7-4-5-8-13/h6,11-14,16H,1-5,7-10H2,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=201.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.481 g/mol  logS: -4.91431  SlogP: 5.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125131  Sterimol/B1: 2.79041  Sterimol/B2: 2.79408  Sterimol/B3: 6.24233
  Sterimol/B4: 8.46847  Sterimol/L: 15.3871 
 
 Surface and Volume Properties
  Accessible surface: 594.449  Positive charged surface: 373.915  Negative charged surface: 220.534  Volume: 350.625
  Hydrophobic surface: 496.385  Hydrophilic surface: 98.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.