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ASINEX-ZINC00878947

MMsINC code: MMs00204955

Type: Neutral
Formula: C16H21F3N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C16H21F3N2O3S/c1-12-6-8-20(9-7-12)15(22)11-21(25(2,23)24)14-5-3-4-13(10-14)16(17,18)19/h3-5,10,12H,6-9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.415 g/mol  logS: -3.69094  SlogP: 3.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118386  Sterimol/B1: 3.53928  Sterimol/B2: 3.61223  Sterimol/B3: 3.96264
  Sterimol/B4: 6.77624  Sterimol/L: 15.5153 
 
 Surface and Volume Properties
  Accessible surface: 575.24  Positive charged surface: 308.299  Negative charged surface: 266.941  Volume: 319.5
  Hydrophobic surface: 375.092  Hydrophilic surface: 200.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.