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KEYORGANICS-ZINC04092806

 MMsINC code: MMs02122638
Type: Neutral
Formula: C14H18F3N3O2S
SMILES:   s1cccc1C(NC(=O)C(F)(F)F)CC(=O)N1CCN(CC1)C
InChI:   InChI=1/C14H18F3N3O2S/c1-19-4-6-20(7-5-19)12(21)9-10(11-3-2-8-23-11)18-13(22)14(15,16)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=84.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.377 g/mol  logS: -2.4159  SlogP: 2.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722922  Sterimol/B1: 3.33433  Sterimol/B2: 3.77496  Sterimol/B3: 4.58445
  Sterimol/B4: 6.30377  Sterimol/L: 14.6737 
 
 Surface and Volume Properties
  Accessible surface: 557.38  Positive charged surface: 330.668  Negative charged surface: 226.713  Volume: 294.625
  Hydrophobic surface: 395.63  Hydrophilic surface: 161.75
 
 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


MMs02122639
KEYORGANICS-ZINC04092806