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ENAMINE-ZINC02617508

 MMsINC code: MMs01253312
Type: Neutral
Formula: C18H14F3NO2S
SMILES:   S(CC1=CC(Oc2c1ccc(C)c2C)=O)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C18H14F3NO2S/c1-10-3-5-14-12(7-16(23)24-17(14)11(10)2)9-25-15-6-4-13(8-22-15)18(19,20)21/h3-8H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.375 g/mol  logS: -6.34039  SlogP: 5.12344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426987  Sterimol/B1: 2.30574  Sterimol/B2: 3.24741  Sterimol/B3: 4.20967
  Sterimol/B4: 8.53163  Sterimol/L: 17.069 
 
 Surface and Volume Properties
  Accessible surface: 579.118  Positive charged surface: 278.386  Negative charged surface: 300.733  Volume: 308.125
  Hydrophobic surface: 376.051  Hydrophilic surface: 203.067
 
 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.