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ASINEX-ZINC00918338

 MMsINC code: MMs00219822
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.128 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: 0.0455769  Sterimol/B1: 2.38531  Sterimol/B2: 2.41211  Sterimol/B3: 5.71557
  Sterimol/B4: 8.80753  Sterimol/L: 20.574 
 
 Surface and Volume Properties
  Accessible surface: 691.049  Positive charged surface: 486.118  Negative charged surface: 204.931  Volume: 412.25
  Hydrophobic surface: 571.472  Hydrophilic surface: 119.577
 
 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.