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PUBCHEM-ZINC03209754

 MMsINC code: MMs03007955
Type: Neutral
Formula: C7H10F3NO3S
SMILES:   S(CCC(NC(=O)C(F)(F)F)C(O)=O)C
InChI:   InChI=1/C7H10F3NO3S/c1-15-3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.221 g/mol  logS: -2.03559  SlogP: 1.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876126  Sterimol/B1: 2.94448  Sterimol/B2: 3.24683  Sterimol/B3: 4.02329
  Sterimol/B4: 5.99069  Sterimol/L: 11.8134 
 
 Surface and Volume Properties
  Accessible surface: 417.341  Positive charged surface: 181.317  Negative charged surface: 236.024  Volume: 187.125
  Hydrophobic surface: 146.588  Hydrophilic surface: 270.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03007956
PUBCHEM-ZINC03209754