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AURORAFEINCHEMIE-ZINC03344774

 MMsINC code: MMs00456039
Type: Neutral
Formula: C17H22FNO6S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(OCC(=O)C(C)(C)C)=O)c1ccc(F)cc1
InChI:   InChI=1/C17H22FNO6S/c1-17(2,3)15(21)10-25-16(22)14-8-12(20)9-19(14)26(23,24)13-6-4-11(18)5-7-13/h4-7,12,14,20H,8-10H2,1-3H3/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=87.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.428 g/mol  logS: -3.09368  SlogP: 1.108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912895  Sterimol/B1: 3.7699  Sterimol/B2: 4.36877  Sterimol/B3: 4.43961
  Sterimol/B4: 7.89034  Sterimol/L: 14.6344 
 
 Surface and Volume Properties
  Accessible surface: 605.224  Positive charged surface: 356.292  Negative charged surface: 248.932  Volume: 335.75
  Hydrophobic surface: 407.005  Hydrophilic surface: 198.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.