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KEYORGANICS-ZINC01399049

 MMsINC code: MMs02105175
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1cc(ccc1)C)C
InChI:   InChI=1/C13H14N2OS/c1-8-5-4-6-11(7-8)15-13-14-9(2)12(17-13)10(3)16/h4-7H,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=53.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.72907  SlogP: 3.70614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376551  Sterimol/B1: 2.11111  Sterimol/B2: 2.28895  Sterimol/B3: 3.98874
  Sterimol/B4: 6.63411  Sterimol/L: 14.1558 
 
 Surface and Volume Properties
  Accessible surface: 469.323  Positive charged surface: 265.474  Negative charged surface: 203.849  Volume: 236.375
  Hydrophobic surface: 402.754  Hydrophilic surface: 66.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.