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OTAVA-ZINC01269266

 MMsINC code: MMs02559861
Type: Neutral
Formula: C15H8F3NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=S)NC1=O
InChI:   InChI=1/C15H8F3NO2S2/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(21-11)7-12-13(22)19-14(20)23-12/h1-7H,(H,19,20,22)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.36 g/mol  logS: -7.54724  SlogP: 5.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401842  Sterimol/B1: 3.29672  Sterimol/B2: 3.6592  Sterimol/B3: 4.23612
  Sterimol/B4: 5.79817  Sterimol/L: 14.3353 
 
 Surface and Volume Properties
  Accessible surface: 514.119  Positive charged surface: 180.427  Negative charged surface: 333.691  Volume: 274.125
  Hydrophobic surface: 238.077  Hydrophilic surface: 276.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.