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ASINEX-ZINC00330302

 MMsINC code: MMs00119486
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+/m0/s1

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Potential Energy
Epot(MMFF94)=23.6795 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: 0.100111  Sterimol/B1: 2.63088  Sterimol/B2: 2.68077  Sterimol/B3: 4.2369
  Sterimol/B4: 5.93139  Sterimol/L: 13.9558 
 
 Surface and Volume Properties
  Accessible surface: 441.154  Positive charged surface: 307.881  Negative charged surface: 133.273  Volume: 222.875
  Hydrophobic surface: 312.358  Hydrophilic surface: 128.796
 
 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.