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ASINEX-ZINC01092570

 MMsINC code: MMs00228826
Type: Neutral
Formula: C15H8F3NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)NC1=S
InChI:   InChI=1/C15H8F3NO2S2/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(21-11)7-12-13(20)19-14(22)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)=60.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.36 g/mol  logS: -7.54724  SlogP: 4.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107988  Sterimol/B1: 2.58695  Sterimol/B2: 2.60149  Sterimol/B3: 4.62608
  Sterimol/B4: 6.49299  Sterimol/L: 14.9407 
 
 Surface and Volume Properties
  Accessible surface: 535.916  Positive charged surface: 181.589  Negative charged surface: 354.326  Volume: 275.75
  Hydrophobic surface: 248.714  Hydrophilic surface: 287.202
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.