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IBS-ZINC02429230

 MMsINC code: MMs01861194
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)=58.769 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: 0.023488  Sterimol/B1: 2.94044  Sterimol/B2: 3.12371  Sterimol/B3: 4.68601
  Sterimol/B4: 7.78899  Sterimol/L: 16.5068 
 
 Surface and Volume Properties
  Accessible surface: 625.101  Positive charged surface: 327.647  Negative charged surface: 297.454  Volume: 348.125
  Hydrophobic surface: 428.33  Hydrophilic surface: 196.771
 
 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.