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OTAVA-ZINC05413197

 MMsINC code: MMs02596745
Type: Ionized
Formula: C19H31N2O5S+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C[NH+](CCOC)CCOC
InChI:   InChI=1/C19H30N2O5S/c1-4-26-19(23)17-14-7-5-6-8-15(14)27-18(17)20-16(22)13-21(9-11-24-2)10-12-25-3/h4-13H2,1-3H3,(H,20,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.532 g/mol  logS: -3.50851  SlogP: 0.91974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120298  Sterimol/B1: 2.5084  Sterimol/B2: 3.88033  Sterimol/B3: 5.59282
  Sterimol/B4: 9.76954  Sterimol/L: 16.3315 
 
 Surface and Volume Properties
  Accessible surface: 683.867  Positive charged surface: 582.809  Negative charged surface: 101.057  Volume: 389.625
  Hydrophobic surface: 599.693  Hydrophilic surface: 84.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02596744
OTAVA-ZINC05413197