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CHEMDIV-ZINC06810077

MMsINC code: MMs01037728

Type: Ionized
Formula: C18H27N2O4S+
SMILES:   S(=O)(=O)(N1CCC([NH+]2CCCCC2)CC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C18H26N2O4S/c21-25(22,16-4-5-17-18(14-16)24-13-12-23-17)20-10-6-15(7-11-20)19-8-2-1-3-9-19/h4-5,14-15H,1-3,6-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -2.72807  SlogP: 0.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240304  Sterimol/B1: 2.87085  Sterimol/B2: 4.67814  Sterimol/B3: 5.53317
  Sterimol/B4: 6.88769  Sterimol/L: 13.1522 
 
 Surface and Volume Properties
  Accessible surface: 572.089  Positive charged surface: 429.381  Negative charged surface: 142.708  Volume: 345.875
  Hydrophobic surface: 478.289  Hydrophilic surface: 93.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs01037727
CHEMDIV-ZINC06810077