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PUBCHEM-ZINC05978269

 MMsINC code: MMs03473617
Type: Ionized
Formula: C19H36N4OS+2
SMILES:   s1cc(nc1C1[NH2+]CCC1)C(=O)NCCC[NH+](CCCC)CCCC
InChI:   InChI=1/C19H34N4OS/c1-3-5-12-23(13-6-4-2)14-8-11-21-18(24)17-15-25-19(22-17)16-9-7-10-20-16/h15-16,20H,3-14H2,1-2H3,(H,21,24)/p+2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=24.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.59 g/mol  logS: -2.81754  SlogP: 1.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625332  Sterimol/B1: 2.35089  Sterimol/B2: 2.54417  Sterimol/B3: 5.85839
  Sterimol/B4: 10.5891  Sterimol/L: 19.1431 
 
 Surface and Volume Properties
  Accessible surface: 745.769  Positive charged surface: 578.397  Negative charged surface: 167.372  Volume: 393.375
  Hydrophobic surface: 586.987  Hydrophilic surface: 158.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs03473616
PUBCHEM-ZINC05978269