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PUBCHEM-ZINC05984864

 MMsINC code: MMs03477257
Type: Neutral
Formula: C17H28N4OS
SMILES:   s1cc(nc1C(N)CC)C(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C17H28N4OS/c1-2-14(18)16-19-15(12-23-16)17(22)21-10-6-13(7-11-21)20-8-4-3-5-9-20/h12-14H,2-11,18H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=70.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.504 g/mol  logS: -1.67771  SlogP: 2.7389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941889  Sterimol/B1: 2.25882  Sterimol/B2: 3.7642  Sterimol/B3: 4.02219
  Sterimol/B4: 9.11876  Sterimol/L: 14.7834 
 
 Surface and Volume Properties
  Accessible surface: 599.306  Positive charged surface: 446.102  Negative charged surface: 153.204  Volume: 333.25
  Hydrophobic surface: 490.378  Hydrophilic surface: 108.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03477258
PUBCHEM-ZINC05984864