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ASINEX-ZINC05018648

 MMsINC code: MMs00437380
Type: Neutral
Formula: C18H28N2O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(COC)C)c1cc(OC)ccc1OC
InChI:   InChI=1/C18H28N2O6S/c1-13(12-24-2)19-18(21)14-6-5-9-20(11-14)27(22,23)17-10-15(25-3)7-8-16(17)26-4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,19,21)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.496 g/mol  logS: -2.35048  SlogP: 1.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580024  Sterimol/B1: 1.98836  Sterimol/B2: 4.55912  Sterimol/B3: 6.37555
  Sterimol/B4: 6.74503  Sterimol/L: 19.1219 
 
 Surface and Volume Properties
  Accessible surface: 669.327  Positive charged surface: 516.438  Negative charged surface: 152.889  Volume: 369.375
  Hydrophobic surface: 553.77  Hydrophilic surface: 115.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.