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NCID-ZINC04876954

 MMsINC code: MMs02411166
Type: Tautomer
Formula: C9H7F3O2S
SMILES:   s1cccc1/C(/O)=C(/C(=O)C(F)(F)F)\C
InChI:   InChI=1/C9H7F3O2S/c1-5(8(14)9(10,11)12)7(13)6-3-2-4-15-6/h2-4,13H,1H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.213 g/mol  logS: -2.7763  SlogP: 3.5884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821056  Sterimol/B1: 2.99478  Sterimol/B2: 3.04708  Sterimol/B3: 3.34185
  Sterimol/B4: 5.72104  Sterimol/L: 10.6367 
 
 Surface and Volume Properties
  Accessible surface: 380.57  Positive charged surface: 147.321  Negative charged surface: 233.248  Volume: 179.5
  Hydrophobic surface: 227.111  Hydrophilic surface: 153.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02411162
NCID-ZINC04876954