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ASINEX-ZINC04502503

 MMsINC code: MMs00344270
Type: Neutral
Formula: C18H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCOC)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C18H28N2O5S/c1-4-25-17-8-7-16(12-14(17)2)26(22,23)20-10-5-6-15(13-20)18(21)19-9-11-24-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.497 g/mol  logS: -2.46057  SlogP: 1.55702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383595  Sterimol/B1: 2.55079  Sterimol/B2: 2.69859  Sterimol/B3: 5.15239
  Sterimol/B4: 7.42477  Sterimol/L: 20.7818 
 
 Surface and Volume Properties
  Accessible surface: 683.92  Positive charged surface: 503.971  Negative charged surface: 179.949  Volume: 364.25
  Hydrophobic surface: 562.477  Hydrophilic surface: 121.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.