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ASINEX-ZINC00207045

 MMsINC code: MMs00092328
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-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5251 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: 0.132808  Sterimol/B1: 2.68071  Sterimol/B2: 3.08548  Sterimol/B3: 3.94114
  Sterimol/B4: 5.47894  Sterimol/L: 13.5454 
 
 Surface and Volume Properties
  Accessible surface: 433.443  Positive charged surface: 297.315  Negative charged surface: 136.129  Volume: 221.625
  Hydrophobic surface: 300.934  Hydrophilic surface: 132.509
 
 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.