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ASINEX-ZINC01367032

 MMsINC code: MMs00249307
Type: Neutral
Formula: C16H19F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)C1CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C16H19F3N2O2S/c17-16(18,19)15(23)21(11-7-8-11)13(12-6-3-9-24-12)14(22)20-10-4-1-2-5-10/h3,6,9-11,13H,1-2,4-5,7-8H2,(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=144.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.4 g/mol  logS: -3.99555  SlogP: 3.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189264  Sterimol/B1: 2.41501  Sterimol/B2: 3.66384  Sterimol/B3: 4.89466
  Sterimol/B4: 7.99165  Sterimol/L: 13.6178 
 
 Surface and Volume Properties
  Accessible surface: 543.539  Positive charged surface: 295.044  Negative charged surface: 248.495  Volume: 303.625
  Hydrophobic surface: 386.982  Hydrophilic surface: 156.557
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.