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ASINEX-ZINC04968691

 MMsINC code: MMs00417768
Type: Neutral
Formula: C12H20N4OS
SMILES:   s1c(cnc1NC(=O)CN1CCN(CC1)CC)C
InChI:   InChI=1/C12H20N4OS/c1-3-15-4-6-16(7-5-15)9-11(17)14-12-13-8-10(2)18-12/h8H,3-7,9H2,1-2H3,(H,13,14,17)

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Potential Energy
Epot(MMFF94)=74.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.385 g/mol  logS: -1.64356  SlogP: 1.02752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333983  Sterimol/B1: 2.18329  Sterimol/B2: 2.55211  Sterimol/B3: 3.86393
  Sterimol/B4: 6.13135  Sterimol/L: 17.0856 
 
 Surface and Volume Properties
  Accessible surface: 524.069  Positive charged surface: 401.442  Negative charged surface: 122.627  Volume: 262.25
  Hydrophobic surface: 434.438  Hydrophilic surface: 89.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00417769
ASINEX-ZINC04968691