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OAKWOOD-ZINC04290638

 MMsINC code: MMs02551212
Type: Neutral
Formula: C11H13NO3S
SMILES:   S(=O)(=O)(CC#N)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C11H13NO3S/c1-9(2)15-10-3-5-11(6-4-10)16(13,14)8-7-12/h3-6,9H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=40.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.60774  SlogP: 1.77108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796103  Sterimol/B1: 2.35586  Sterimol/B2: 3.73981  Sterimol/B3: 3.88652
  Sterimol/B4: 4.44967  Sterimol/L: 15.138 
 
 Surface and Volume Properties
  Accessible surface: 456.658  Positive charged surface: 250.266  Negative charged surface: 206.393  Volume: 216.625
  Hydrophobic surface: 272.124  Hydrophilic surface: 184.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.