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OAKWOOD-ZINC04299241

 MMsINC code: MMs02552832
Type: Neutral
Formula: C12H12N2O2S
SMILES:   s1cc(nc1-c1cccnc1)CC(OCC)=O
InChI:   InChI=1/C12H12N2O2S/c1-2-16-11(15)6-10-8-17-12(14-10)9-4-3-5-13-7-9/h3-5,7-8H,2,6H2,1H3

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Potential Energy
Epot(MMFF94)=47.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -2.60536  SlogP: 2.31067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298325  Sterimol/B1: 2.93825  Sterimol/B2: 2.93904  Sterimol/B3: 3.38012
  Sterimol/B4: 6.4676  Sterimol/L: 15.3488 
 
 Surface and Volume Properties
  Accessible surface: 483.491  Positive charged surface: 319.105  Negative charged surface: 164.386  Volume: 230
  Hydrophobic surface: 396.931  Hydrophilic surface: 86.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.