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PUBCHEM-ZINC06762698

 MMsINC code: MMs03856098
Type: Neutral
Formula: C13H18F3NO3S
SMILES:   S(=O)(=O)(NCCCOC(C)C)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H18F3NO3S/c1-10(2)20-8-4-7-17-21(18,19)12-6-3-5-11(9-12)13(14,15)16/h3,5-6,9-10,17H,4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.351 g/mol  logS: -3.27824  SlogP: 3.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852442  Sterimol/B1: 3.1888  Sterimol/B2: 4.23249  Sterimol/B3: 4.90823
  Sterimol/B4: 5.9602  Sterimol/L: 14.8161 
 
 Surface and Volume Properties
  Accessible surface: 556.079  Positive charged surface: 287.599  Negative charged surface: 268.48  Volume: 276
  Hydrophobic surface: 323.84  Hydrophilic surface: 232.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.