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CHEMDIV-ZINC07005104

 MMsINC code: MMs01070612
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(=O)(=O)(NCCC)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C14H18N2O4S/c1-4-7-15-21(17,18)14-9-11(5-6-12(14)19-3)13-8-10(2)16-20-13/h5-6,8-9,15H,4,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=44.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.15714  SlogP: 2.34692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629191  Sterimol/B1: 2.0917  Sterimol/B2: 4.69564  Sterimol/B3: 4.73351
  Sterimol/B4: 5.74446  Sterimol/L: 16.903 
 
 Surface and Volume Properties
  Accessible surface: 537.43  Positive charged surface: 321.724  Negative charged surface: 215.706  Volume: 281.875
  Hydrophobic surface: 405.694  Hydrophilic surface: 131.736
 
 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.