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PUBCHEM-ZINC05978268

 MMsINC code: MMs03473615
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-/m0/s1

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Potential Energy
Epot(MMFF94)=24.2931 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: 0.0700732  Sterimol/B1: 2.54733  Sterimol/B2: 2.55723  Sterimol/B3: 6.08572
  Sterimol/B4: 10.5786  Sterimol/L: 19.1275 
 
 Surface and Volume Properties
  Accessible surface: 745.483  Positive charged surface: 580.365  Negative charged surface: 165.118  Volume: 393.75
  Hydrophobic surface: 589.577  Hydrophilic surface: 155.906
 
 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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Parent related molecule:


MMs03473614
PUBCHEM-ZINC05978268