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ASINEX-ZINC04451231

 MMsINC code: MMs00336514
Type: Neutral
Formula: C16H26N4OS
SMILES:   s1c(cnc1NC(=O)CN1CCC(N2CCCCC2)CC1)C
InChI:   InChI=1/C16H26N4OS/c1-13-11-17-16(22-13)18-15(21)12-19-9-5-14(6-10-19)20-7-3-2-4-8-20/h11,14H,2-10,12H2,1H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=53.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.477 g/mol  logS: -2.47404  SlogP: 2.34032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306845  Sterimol/B1: 3.08155  Sterimol/B2: 3.1977  Sterimol/B3: 3.56587
  Sterimol/B4: 5.96457  Sterimol/L: 19.3239 
 
 Surface and Volume Properties
  Accessible surface: 589.991  Positive charged surface: 457.874  Negative charged surface: 132.118  Volume: 316.625
  Hydrophobic surface: 525.799  Hydrophilic surface: 64.192
 
 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


MMs00336515
ASINEX-ZINC04451231