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MAYBRIDGE-ZINC04333820

 MMsINC code: MMs02167553
Type: Neutral
Formula: C20H17F3N2OS
SMILES:   s1c2c(cc1)C(N(CC2)Cc1ncccc1)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C20H17F3N2OS/c21-20(22,23)26-16-6-4-14(5-7-16)19-17-9-12-27-18(17)8-11-25(19)13-15-3-1-2-10-24-15/h1-7,9-10,12,19H,8,11,13H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=109.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.429 g/mol  logS: -4.86678  SlogP: 5.97117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153837  Sterimol/B1: 3.54407  Sterimol/B2: 3.65485  Sterimol/B3: 4.34344
  Sterimol/B4: 8.4377  Sterimol/L: 14.5515 
 
 Surface and Volume Properties
  Accessible surface: 594.572  Positive charged surface: 308.764  Negative charged surface: 285.808  Volume: 340.5
  Hydrophobic surface: 466.372  Hydrophilic surface: 128.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02167554
MAYBRIDGE-ZINC04333820