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NCID-ZINC04876962

 MMsINC code: MMs02411182
Type: Tautomer
Formula: C10H9F3O2S
SMILES:   s1c(ccc1C)C(=O)\C(=C(/O)\C(F)(F)F)\C
InChI:   InChI=1/C10H9F3O2S/c1-5-3-4-7(16-5)8(14)6(2)9(15)10(11,12)13/h3-4,15H,1-2H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.24 g/mol  logS: -3.08969  SlogP: 4.05342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154518  Sterimol/B1: 2.86258  Sterimol/B2: 3.24895  Sterimol/B3: 4.2183
  Sterimol/B4: 4.40967  Sterimol/L: 12.1111 
 
 Surface and Volume Properties
  Accessible surface: 415.144  Positive charged surface: 172.41  Negative charged surface: 242.734  Volume: 198.125
  Hydrophobic surface: 261.981  Hydrophilic surface: 153.163
 
 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:


MMs02411181
NCID-ZINC04876962