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ENAMINE-ZINC05013977

 MMsINC code: MMs01574232
Type: Neutral
Formula: C8H5F3O4S
SMILES:   S(=O)(=O)(C(F)(F)F)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.184 g/mol  logS: -2.63392  SlogP: 2.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808393  Sterimol/B1: 2.4443  Sterimol/B2: 3.14727  Sterimol/B3: 3.2279
  Sterimol/B4: 4.90834  Sterimol/L: 12.5196 
 
 Surface and Volume Properties
  Accessible surface: 378.524  Positive charged surface: 122.036  Negative charged surface: 256.488  Volume: 174.875
  Hydrophobic surface: 121.804  Hydrophilic surface: 256.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01574233
ENAMINE-ZINC05013977