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CHEMSTAR-ZINC04063903

 MMsINC code: MMs01092580
Type: Neutral
Formula: C27H22N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)N\N=C\c1ccc(OC(=O)c2ccccc2)cc1)c1ncccc1)c1
ccccc1
InChI:   InChI=1/C27H22N4O5S/c32-26(20-31(25-13-7-8-18-28-25)37(34,35)24-11-5-2-6-12-24)30-29-19-21-14-16-23(17-15-21)36-27(33)22-9-3-1-4-10-22/h1-19H,20H2,(H,30,32)/b29-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.562 g/mol  logS: -6.46919  SlogP: 3.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890374  Sterimol/B1: 3.77397  Sterimol/B2: 5.83266  Sterimol/B3: 6.09962
  Sterimol/B4: 6.36066  Sterimol/L: 21.7041 
 
 Surface and Volume Properties
  Accessible surface: 820.952  Positive charged surface: 459.175  Negative charged surface: 361.777  Volume: 468.375
  Hydrophobic surface: 668.026  Hydrophilic surface: 152.926
 
 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.