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PUBCHEM-ZINC06468992

 MMsINC code: MMs03750589
Type: Neutral
Formula: C17H19FN2O4S2
SMILES:   s1cccc1C(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(F)cc1)C
InChI:   InChI=1/C17H19FN2O4S2/c1-12(15-3-2-10-25-15)19-17(21)13-4-5-14(18)16(11-13)26(22,23)20-6-8-24-9-7-20/h2-5,10-12H,6-9H2,1H3,(H,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -3.93281  SlogP: 2.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402197  Sterimol/B1: 2.11746  Sterimol/B2: 2.44131  Sterimol/B3: 5.12134
  Sterimol/B4: 6.78987  Sterimol/L: 18.6546 
 
 Surface and Volume Properties
  Accessible surface: 614.695  Positive charged surface: 351.779  Negative charged surface: 262.916  Volume: 340
  Hydrophobic surface: 493.689  Hydrophilic surface: 121.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.