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PUBCHEM-ZINC03625851

 MMsINC code: MMs03025788
Type: Neutral
Formula: C7H10F3NO2S
SMILES:   S1C(C)(C)C(NC1C(F)(F)F)C(O)=O
InChI:   InChI=1/C7H10F3NO2S/c1-6(2)3(4(12)13)11-5(14-6)7(8,9)10/h3,5,11H,1-2H3,(H,12,13)/t3-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.222 g/mol  logS: -2.11218  SlogP: 1.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239558  Sterimol/B1: 2.26796  Sterimol/B2: 2.67143  Sterimol/B3: 4.05116
  Sterimol/B4: 6.04238  Sterimol/L: 9.4844 
 
 Surface and Volume Properties
  Accessible surface: 365.146  Positive charged surface: 163.997  Negative charged surface: 201.149  Volume: 171.5
  Hydrophobic surface: 106.677  Hydrophilic surface: 258.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03025789
PUBCHEM-ZINC03625851