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NCID-ZINC04877013

 MMsINC code: MMs02411243
Type: Tautomer
Formula: C12H7F3O2S
SMILES:   s1cc(c2c1cccc2)C(=O)\C=C(/O)\C(F)(F)F
InChI:   InChI=1/C12H7F3O2S/c13-12(14,15)11(17)5-9(16)8-6-18-10-4-2-1-3-7(8)10/h1-6,17H/b11-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.246 g/mol  logS: -4.45311  SlogP: 4.5081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00923433  Sterimol/B1: 2.50964  Sterimol/B2: 2.63671  Sterimol/B3: 2.63941
  Sterimol/B4: 6.37144  Sterimol/L: 13.8135 
 
 Surface and Volume Properties
  Accessible surface: 437.067  Positive charged surface: 138.668  Negative charged surface: 292.864  Volume: 212.625
  Hydrophobic surface: 267.991  Hydrophilic surface: 169.076
 
 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:


MMs02411241
NCID-ZINC04877013