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NCID-ZINC04876968

 MMsINC code: MMs02411196
Type: Tautomer
Formula: C9H7F3O2S
SMILES:   s1ccc(C)c1/C(/O)=C/C(=O)C(F)(F)F
InChI:   InChI=1/C9H7F3O2S/c1-5-2-3-15-8(5)6(13)4-7(14)9(10,11)12/h2-4,13H,1H3/b6-4-

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Potential Energy
Epot(MMFF94)=56.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.213 g/mol  logS: -2.91982  SlogP: 3.50672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246846  Sterimol/B1: 1.98568  Sterimol/B2: 2.53033  Sterimol/B3: 2.69839
  Sterimol/B4: 6.02054  Sterimol/L: 12.0058 
 
 Surface and Volume Properties
  Accessible surface: 386.528  Positive charged surface: 131.302  Negative charged surface: 255.226  Volume: 180.25
  Hydrophobic surface: 224.688  Hydrophilic surface: 161.84
 
 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:


MMs02411195
NCID-ZINC04876968