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ENAMINE-ZINC06600531

 MMsINC code: MMs01682825
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(NCC(O)CN1CCOCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H22N2O4S/c20-16(13-19-7-9-23-10-8-19)12-18-24(21,22)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11,16,18,20H,7-10,12-13H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -3.08757  SlogP: 0.8112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702527  Sterimol/B1: 2.40532  Sterimol/B2: 3.44035  Sterimol/B3: 4.39417
  Sterimol/B4: 7.22461  Sterimol/L: 17.3916 
 
 Surface and Volume Properties
  Accessible surface: 601.165  Positive charged surface: 386.825  Negative charged surface: 203.281  Volume: 321.875
  Hydrophobic surface: 467.731  Hydrophilic surface: 133.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01682826
ENAMINE-ZINC06600531