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ASINEX-ZINC00934031

 MMsINC code: MMs00226167
Type: Neutral
Formula: C23H26N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1)CC1OCCC1
InChI:   InChI=1/C23H26N2O5S3/c26-32(27,24-16-19-6-2-1-3-7-19)22-10-12-23(13-11-22)33(28,29)25(17-20-8-4-14-30-20)18-21-9-5-15-31-21/h1-3,5-7,9-13,15,20,24H,4,8,14,16-18H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.668 g/mol  logS: -5.17391  SlogP: 4.1293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564083  Sterimol/B1: 3.40457  Sterimol/B2: 5.50598  Sterimol/B3: 5.56912
  Sterimol/B4: 7.52432  Sterimol/L: 20.802 
 
 Surface and Volume Properties
  Accessible surface: 741.077  Positive charged surface: 397.677  Negative charged surface: 343.4  Volume: 444
  Hydrophobic surface: 606.719  Hydrophilic surface: 134.358
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.