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ASINEX-ZINC00191485

 MMsINC code: MMs00088869
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)C(C)C
InChI:   InChI=1/C11H18N2OS/c1-7(2)10-5-8(3-4-14-10)9-6-15-11(12)13-9/h6-8,10H,3-5H2,1-2H3,(H2,12,13)/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=23.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -2.06541  SlogP: 2.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920884  Sterimol/B1: 3.08523  Sterimol/B2: 3.61927  Sterimol/B3: 3.99045
  Sterimol/B4: 5.2436  Sterimol/L: 13.5793 
 
 Surface and Volume Properties
  Accessible surface: 447.586  Positive charged surface: 313.951  Negative charged surface: 133.635  Volume: 222.875
  Hydrophobic surface: 310.175  Hydrophilic surface: 137.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.