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ASINEX-ZINC04005628

 MMsINC code: MMs00295607
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)CCC
InChI:   InChI=1/C11H18N2OS/c1-2-3-9-6-8(4-5-14-9)10-7-15-11(12)13-10/h7-9H,2-6H2,1H3,(H2,12,13)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -2.37886  SlogP: 2.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772375  Sterimol/B1: 2.5292  Sterimol/B2: 3.32531  Sterimol/B3: 3.40836
  Sterimol/B4: 6.11671  Sterimol/L: 14.8362 
 
 Surface and Volume Properties
  Accessible surface: 455.207  Positive charged surface: 325.065  Negative charged surface: 130.142  Volume: 224.875
  Hydrophobic surface: 333.733  Hydrophilic surface: 121.474
 
 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.