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CHEMBRIDGE-ZINC01074169

 MMsINC code: MMs00658842
Type: Neutral
Formula: C26H19N3O4S
SMILES:   s1cc(-c2cccnc2)c(C(OC)=O)c1NC(=O)c1cc(nc2c1cccc2)-c1oc(cc1)C
InChI:   InChI=1/C26H19N3O4S/c1-15-9-10-22(33-15)21-12-18(17-7-3-4-8-20(17)28-21)24(30)29-25-23(26(31)32-2)19(14-34-25)16-6-5-11-27-13-16/h3-14H,1-2H3,(H,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.521 g/mol  logS: -7.73441  SlogP: 5.96562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233223  Sterimol/B1: 2.22076  Sterimol/B2: 2.74002  Sterimol/B3: 4.12292
  Sterimol/B4: 12.4443  Sterimol/L: 18.2296 
 
 Surface and Volume Properties
  Accessible surface: 739.74  Positive charged surface: 417.407  Negative charged surface: 316.797  Volume: 424.625
  Hydrophobic surface: 645.497  Hydrophilic surface: 94.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.