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ASINEX-ZINC00933717

 MMsINC code: MMs00225992
Type: Neutral
Formula: C22H26N2O4S4
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CC(CCC2)C)cc1)Cc1sccc1
InChI:   InChI=1/C22H26N2O4S4/c1-18-5-2-12-23(15-18)31(25,26)21-8-10-22(11-9-21)32(27,28)24(16-19-6-3-13-29-19)17-20-7-4-14-30-20/h3-4,6-11,13-14,18H,2,5,12,15-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.724 g/mol  logS: -5.31706  SlogP: 5.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639106  Sterimol/B1: 2.73648  Sterimol/B2: 5.49181  Sterimol/B3: 5.96744
  Sterimol/B4: 6.17296  Sterimol/L: 19.9679 
 
 Surface and Volume Properties
  Accessible surface: 714.185  Positive charged surface: 386.124  Negative charged surface: 328.06  Volume: 443.125
  Hydrophobic surface: 582.052  Hydrophilic surface: 132.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.