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ASINEX-ZINC01380269

 MMsINC code: MMs00252584
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1cc2OCOc2cc1)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O5S/c1-16-4-7-19(8-5-16)30(26,27)24-12-2-3-18(14-24)22(25)23-11-10-17-6-9-20-21(13-17)29-15-28-20/h4-9,13,18H,2-3,10-12,14-15H2,1H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.03826  SlogP: 2.48329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390327  Sterimol/B1: 2.39167  Sterimol/B2: 3.22904  Sterimol/B3: 5.45265
  Sterimol/B4: 8.36989  Sterimol/L: 21.9947 
 
 Surface and Volume Properties
  Accessible surface: 716.962  Positive charged surface: 456.502  Negative charged surface: 260.46  Volume: 394.125
  Hydrophobic surface: 569.302  Hydrophilic surface: 147.66
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.