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ASINEX-ZINC00918424

 MMsINC code: MMs00219885
Type: Neutral
Formula: C27H26N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1)c1ccccc1C(OC)=
O
InChI:   InChI=1/C27H26N2O6S/c1-34-22-12-13-24-20(17-22)16-21(26(30)28-24)18-29(15-14-19-8-4-3-5-9-19)36(32,33)25-11-7-6-10-23(25)27(31)35-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.579 g/mol  logS: -6.19416  SlogP: 3.75087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123657  Sterimol/B1: 3.74875  Sterimol/B2: 4.66199  Sterimol/B3: 4.73462
  Sterimol/B4: 10.948  Sterimol/L: 18.9039 
 
 Surface and Volume Properties
  Accessible surface: 752.752  Positive charged surface: 496.052  Negative charged surface: 256.701  Volume: 463.875
  Hydrophobic surface: 630.141  Hydrophilic surface: 122.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.