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IBS-ZINC02429229

 MMsINC code: MMs01861193
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C20H17F3N2O2S/c21-20(22,23)14-6-4-5-13(11-14)16-8-7-15(27-16)12-17-18(26)24-19(28-17)25-9-2-1-3-10-25/h4-8,11-12H,1-3,9-10H2/b17-12+

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Potential Energy
Epot(MMFF94)=73.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -7.03689  SlogP: 5.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195671  Sterimol/B1: 3.12528  Sterimol/B2: 3.40902  Sterimol/B3: 5.18102
  Sterimol/B4: 6.84513  Sterimol/L: 17.6014 
 
 Surface and Volume Properties
  Accessible surface: 631.262  Positive charged surface: 334.85  Negative charged surface: 296.412  Volume: 346.75
  Hydrophobic surface: 434.561  Hydrophilic surface: 196.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.