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OTAVA-ZINC05375551

 MMsINC code: MMs02595353
Type: Neutral
Formula: C13H16N2OS
SMILES:   S1\C(\NC(=O)C1CC)=N\c1ccc(cc1C)C
InChI:   InChI=1/C13H16N2OS/c1-4-11-12(16)15-13(17-11)14-10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3,(H,14,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -4.4291  SlogP: 2.93254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564401  Sterimol/B1: 2.46939  Sterimol/B2: 2.49499  Sterimol/B3: 3.64506
  Sterimol/B4: 6.7562  Sterimol/L: 13.1818 
 
 Surface and Volume Properties
  Accessible surface: 477.598  Positive charged surface: 298.986  Negative charged surface: 178.612  Volume: 243.75
  Hydrophobic surface: 350.432  Hydrophilic surface: 127.166
 
 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.