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KEYORGANICS-ZINC01398138

 MMsINC code: MMs02104642
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(NCc1onc(c1)-c1ccccc1)c1cc(OC)ccc1OC
InChI:   InChI=1/C18H18N2O5S/c1-23-14-8-9-17(24-2)18(11-14)26(21,22)19-12-15-10-16(20-25-15)13-6-4-3-5-7-13/h3-11,19H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -4.28597  SlogP: 3.1037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897457  Sterimol/B1: 2.2373  Sterimol/B2: 4.55443  Sterimol/B3: 4.91742
  Sterimol/B4: 7.37185  Sterimol/L: 18.2932 
 
 Surface and Volume Properties
  Accessible surface: 619.958  Positive charged surface: 355.21  Negative charged surface: 264.748  Volume: 333.125
  Hydrophobic surface: 494.625  Hydrophilic surface: 125.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.