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OTAVA-ZINC05375636

 MMsINC code: MMs02595396
Type: Neutral
Formula: C13H16N2OS
SMILES:   S1\C(\NC(=O)C1CC)=N/c1ccc(cc1)CC
InChI:   InChI=1/C13H16N2OS/c1-3-9-5-7-10(8-6-9)14-13-15-12(16)11(4-2)17-13/h5-8,11H,3-4H2,1-2H3,(H,14,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -4.78385  SlogP: 2.87807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418873  Sterimol/B1: 2.36824  Sterimol/B2: 3.63645  Sterimol/B3: 3.64522
  Sterimol/B4: 5.31815  Sterimol/L: 14.5151 
 
 Surface and Volume Properties
  Accessible surface: 485.763  Positive charged surface: 302.746  Negative charged surface: 183.017  Volume: 241.25
  Hydrophobic surface: 324.485  Hydrophilic surface: 161.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.