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ASINEX-ZINC00918341

 MMsINC code: MMs00219823
Type: Neutral
Formula: C23H26N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O6S/c1-29-18-5-8-21(9-6-18)32(27,28)25(15-20-4-3-11-31-20)14-17-12-16-13-19(30-2)7-10-22(16)24-23(17)26/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -4.72846  SlogP: 2.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583932  Sterimol/B1: 2.53378  Sterimol/B2: 2.85364  Sterimol/B3: 5.96032
  Sterimol/B4: 8.49947  Sterimol/L: 20.6786 
 
 Surface and Volume Properties
  Accessible surface: 710.296  Positive charged surface: 502.61  Negative charged surface: 207.686  Volume: 418.5
  Hydrophobic surface: 589.966  Hydrophilic surface: 120.33
 
 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.