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ASINEX-ZINC00823265

MMsINC code: MMs00181854

Type: Ionized
Formula: C24H34N2O7S2+2
SMILES:   S(=O)(=O)(CC[NH+]1CCOCC1)c1ccc(Oc2ccc(S(=O)(=O)CC[NH+]3CCOCC
3)cc2)cc1
InChI:   InChI=1/C24H32N2O7S2/c27-34(28,19-13-25-9-15-31-16-10-25)23-5-1-21(2-6-23)33-22-3-7-24(8-4-22)35(29,30)20-14-26-11-17-32-18-12-26/h1-8H,9-20H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.675 g/mol  logS: -3.77893  SlogP: -1.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358902  Sterimol/B1: 2.91321  Sterimol/B2: 4.03415  Sterimol/B3: 4.87704
  Sterimol/B4: 8.2782  Sterimol/L: 24.4846 
 
 Surface and Volume Properties
  Accessible surface: 844.378  Positive charged surface: 584.154  Negative charged surface: 260.224  Volume: 476.75
  Hydrophobic surface: 653.423  Hydrophilic surface: 190.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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MMs00181853
ASINEX-ZINC00823265