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ASINEX-ZINC00915140

 MMsINC code: MMs00217965
Type: Neutral
Formula: C26H25N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cccnc1)c1ccc(cc1)C(O
CC)=O
InChI:   InChI=1/C26H25N3O6S/c1-3-35-26(31)19-7-10-23(11-8-19)36(32,33)29(16-18-5-4-12-27-15-18)17-21-13-20-6-9-22(34-2)14-24(20)28-25(21)30/h4-15H,3,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.567 g/mol  logS: -5.20176  SlogP: 3.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154891  Sterimol/B1: 2.18092  Sterimol/B2: 6.70172  Sterimol/B3: 6.7067
  Sterimol/B4: 9.66765  Sterimol/L: 17.8117 
 
 Surface and Volume Properties
  Accessible surface: 764.36  Positive charged surface: 501.077  Negative charged surface: 263.282  Volume: 458.875
  Hydrophobic surface: 580.723  Hydrophilic surface: 183.637
 
 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.