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KEYORGANICS-ZINC01392290

 MMsINC code: MMs02100583
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(c1ccc(cc1)C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H14N2O2S/c1-9-4-6-10(7-5-9)18-13-14-11(16-2)8-12(15-13)17-3/h4-8H,1-3H3

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Potential Energy
Epot(MMFF94)=19.6399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -4.93194  SlogP: 2.95342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764877  Sterimol/B1: 3.51568  Sterimol/B2: 3.86429  Sterimol/B3: 4.35906
  Sterimol/B4: 5.23484  Sterimol/L: 15.1564 
 
 Surface and Volume Properties
  Accessible surface: 481.339  Positive charged surface: 332.378  Negative charged surface: 148.961  Volume: 249.375
  Hydrophobic surface: 388.62  Hydrophilic surface: 92.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.