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CHEMDIV-ZINC04077131

 MMsINC code: MMs00925052
Type: Neutral
Formula: C12H12N2O2S
SMILES:   s1cccc1NC(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C12H12N2O2S/c1-16-10-5-2-4-9(8-10)13-12(15)14-11-6-3-7-17-11/h2-8H,1H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=57.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.26744  SlogP: 3.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175057  Sterimol/B1: 2.21512  Sterimol/B2: 2.53464  Sterimol/B3: 3.04297
  Sterimol/B4: 6.70644  Sterimol/L: 14.8916 
 
 Surface and Volume Properties
  Accessible surface: 467.945  Positive charged surface: 283.438  Negative charged surface: 184.507  Volume: 228.125
  Hydrophobic surface: 396.144  Hydrophilic surface: 71.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.