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ASINEX-ZINC00918267

 MMsINC code: MMs00219785
Type: Neutral
Formula: C27H26N2O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1ccc(OC)cc1)c1ccccc1C(O
C)=O
InChI:   InChI=1/C27H26N2O7S/c1-34-21-10-8-18(9-11-21)16-29(37(32,33)25-7-5-4-6-23(25)27(31)36-3)17-20-14-19-15-22(35-2)12-13-24(19)28-26(20)30/h4-15H,16-17H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.578 g/mol  logS: -6.18307  SlogP: 3.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800598  Sterimol/B1: 2.96434  Sterimol/B2: 3.75387  Sterimol/B3: 5.16475
  Sterimol/B4: 10.8441  Sterimol/L: 20.4838 
 
 Surface and Volume Properties
  Accessible surface: 754.872  Positive charged surface: 526.37  Negative charged surface: 228.502  Volume: 467.75
  Hydrophobic surface: 618.441  Hydrophilic surface: 136.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.