logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05818248

 MMsINC code: MMs03397436
Type: Tautomer
Formula: C24H22N2O3S
SMILES:   s1ccnc1N1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H22N2O3S/c1-14(2)16-8-10-17(11-9-16)20-19(21(27)18-6-4-15(3)5-7-18)22(28)23(29)26(20)24-25-12-13-30-24/h4-14,20,27H,1-3H3/b21-19+/t20-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=112.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -7.13611  SlogP: 5.29672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850901  Sterimol/B1: 2.7549  Sterimol/B2: 4.94204  Sterimol/B3: 5.07938
  Sterimol/B4: 8.27177  Sterimol/L: 16.7145 
 
 Surface and Volume Properties
  Accessible surface: 671.15  Positive charged surface: 398.558  Negative charged surface: 272.592  Volume: 394.375
  Hydrophobic surface: 532.308  Hydrophilic surface: 138.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03397433
PUBCHEM-ZINC05818248