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ASINEX-ZINC00918346

 MMsINC code: MMs00219827
Type: Neutral
Formula: C24H26N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H26N2O6S/c1-16(27)17-5-8-22(9-6-17)33(29,30)26(15-21-4-3-11-32-21)14-19-12-18-13-20(31-2)7-10-23(18)25-24(19)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.546 g/mol  logS: -4.99035  SlogP: 3.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559092  Sterimol/B1: 2.48182  Sterimol/B2: 2.88207  Sterimol/B3: 6.02928
  Sterimol/B4: 8.48862  Sterimol/L: 20.9028 
 
 Surface and Volume Properties
  Accessible surface: 718.261  Positive charged surface: 472.387  Negative charged surface: 245.874  Volume: 426.5
  Hydrophobic surface: 569.275  Hydrophilic surface: 148.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.