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ASINEX-ZINC04511235

 MMsINC code: MMs00345889
Type: Neutral
Formula: C15H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)CC)c1ccc(OC)cc1
InChI:   InChI=1/C15H22N2O5S/c1-3-17(12-15(18)16-8-10-22-11-9-16)23(19,20)14-6-4-13(21-2)5-7-14/h4-7H,3,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.416 g/mol  logS: -2.03409  SlogP: 0.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771396  Sterimol/B1: 2.30673  Sterimol/B2: 2.47944  Sterimol/B3: 5.50189
  Sterimol/B4: 7.15554  Sterimol/L: 17.1164 
 
 Surface and Volume Properties
  Accessible surface: 567.087  Positive charged surface: 406.79  Negative charged surface: 160.297  Volume: 311.5
  Hydrophobic surface: 448.417  Hydrophilic surface: 118.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.