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CHEMBRIDGE-ZINC04197504

 MMsINC code: MMs00766156
Type: Ionized
Formula: C18H36N4O4S+2
SMILES:   S(CCC(=O)NCC[NH+]1CCOCC1)CCC(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C18H34N4O4S/c23-17(19-3-5-21-7-11-25-12-8-21)1-15-27-16-2-18(24)20-4-6-22-9-13-26-14-10-22/h1-16H2,(H,19,23)(H,20,24)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.576 g/mol  logS: -1.02136  SlogP: -3.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126023  Sterimol/B1: 2.55768  Sterimol/B2: 3.24303  Sterimol/B3: 3.69124
  Sterimol/B4: 6.87629  Sterimol/L: 25.3935 
 
 Surface and Volume Properties
  Accessible surface: 769.719  Positive charged surface: 657.423  Negative charged surface: 112.296  Volume: 406.75
  Hydrophobic surface: 559.848  Hydrophilic surface: 209.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00766155
CHEMBRIDGE-ZINC04197504