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PUBCHEM-ZINC06625260

 MMsINC code: MMs03827573
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S(=O)(=O)(N(CC#N)C)c1ccc(OC)cc1
InChI:   InChI=1/C10H12N2O3S/c1-12(8-7-11)16(13,14)10-5-3-9(15-2)4-6-10/h3-6H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=32.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -1.72619  SlogP: 0.839284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824827  Sterimol/B1: 2.15171  Sterimol/B2: 2.85189  Sterimol/B3: 4.39691
  Sterimol/B4: 5.91677  Sterimol/L: 14.8219 
 
 Surface and Volume Properties
  Accessible surface: 438.233  Positive charged surface: 273.7  Negative charged surface: 164.534  Volume: 214.375
  Hydrophobic surface: 293.94  Hydrophilic surface: 144.293
 
 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.