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ASINEX-ZINC04488416

 MMsINC code: MMs00342082
Type: Neutral
Formula: C18H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(COC)C)c1ccc(OCC)cc1
InChI:   InChI=1/C18H28N2O5S/c1-4-25-16-7-9-17(10-8-16)26(22,23)20-11-5-6-15(12-20)18(21)19-14(2)13-24-3/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,19,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.497 g/mol  logS: -2.62731  SlogP: 1.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473387  Sterimol/B1: 2.52332  Sterimol/B2: 2.86871  Sterimol/B3: 5.55925
  Sterimol/B4: 6.22521  Sterimol/L: 21.3418 
 
 Surface and Volume Properties
  Accessible surface: 676.272  Positive charged surface: 485.265  Negative charged surface: 191.007  Volume: 366.125
  Hydrophobic surface: 539.301  Hydrophilic surface: 136.971
 
 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.