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NCID-ZINC04876960

 MMsINC code: MMs02411176
Type: Tautomer
Formula: C10H9F3O2S
SMILES:   s1c(C)c(cc1C)/C(/O)=C/C(=O)C(F)(F)F
InChI:   InChI=1/C10H9F3O2S/c1-5-3-7(6(2)16-5)8(14)4-9(15)10(11,12)13/h3-4,14H,1-2H3/b8-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.24 g/mol  logS: -3.23321  SlogP: 3.81514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315756  Sterimol/B1: 2.28443  Sterimol/B2: 2.59495  Sterimol/B3: 2.67464
  Sterimol/B4: 7.02938  Sterimol/L: 12.2285 
 
 Surface and Volume Properties
  Accessible surface: 415.318  Positive charged surface: 156.116  Negative charged surface: 259.202  Volume: 197
  Hydrophobic surface: 257.811  Hydrophilic surface: 157.507
 
 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:


MMs02411175
NCID-ZINC04876960