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ASINEX-ZINC00933262

 MMsINC code: MMs00225786
Type: Neutral
Formula: C24H34N2O6S2
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccc(OCC)cc1)c1ccc(S(=O)(=O)N(CC)CC)c
c1
InChI:   InChI=1/C24H34N2O6S2/c1-4-25(5-2)33(27,28)23-13-15-24(16-14-23)34(29,30)26(19-22-8-7-17-32-22)18-20-9-11-21(12-10-20)31-6-3/h9-16,22H,4-8,17-19H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.676 g/mol  logS: -4.70693  SlogP: 3.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463082  Sterimol/B1: 2.48225  Sterimol/B2: 3.99547  Sterimol/B3: 4.47583
  Sterimol/B4: 10.9137  Sterimol/L: 21.5937 
 
 Surface and Volume Properties
  Accessible surface: 790.344  Positive charged surface: 514.969  Negative charged surface: 275.375  Volume: 474.625
  Hydrophobic surface: 612.599  Hydrophilic surface: 177.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.