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ASINEX-ZINC00802381

 MMsINC code: MMs00170787
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C21H26N2O5S/c1-16(17-6-3-2-4-7-17)23-29(25,26)20-11-9-18(10-12-20)28-15-21(24)22-14-19-8-5-13-27-19/h2-4,6-7,9-12,16,19,23H,5,8,13-15H2,1H3,(H,22,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.23594  SlogP: 2.4956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604765  Sterimol/B1: 2.18976  Sterimol/B2: 4.92582  Sterimol/B3: 6.35903
  Sterimol/B4: 6.89673  Sterimol/L: 20.3588 
 
 Surface and Volume Properties
  Accessible surface: 717.474  Positive charged surface: 451.784  Negative charged surface: 265.69  Volume: 387.25
  Hydrophobic surface: 561.857  Hydrophilic surface: 155.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.