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ASINEX-ZINC00207014

 MMsINC code: MMs00092321
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)(CC)C
InChI:   InChI=1/C11H18N2OS/c1-3-11(2)6-8(4-5-14-11)9-7-15-10(12)13-9/h7-8H,3-6H2,1-2H3,(H2,12,13)/t8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -2.19085  SlogP: 2.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133653  Sterimol/B1: 2.77387  Sterimol/B2: 3.06028  Sterimol/B3: 3.99988
  Sterimol/B4: 5.4052  Sterimol/L: 13.566 
 
 Surface and Volume Properties
  Accessible surface: 434.305  Positive charged surface: 296.686  Negative charged surface: 137.619  Volume: 221.375
  Hydrophobic surface: 300.036  Hydrophilic surface: 134.269
 
 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.