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


CHEMBRIDGE-ZINC02838634

 MMsINC code: MMs00723533
Type: Neutral
Formula: C23H18N2O4S2
SMILES:   s1cccc1C(=O)Nc1cc(ccc1O)Cc1cc(O)c(NC(=O)c2sccc2)cc1
InChI:   InChI=1/C23H18N2O4S2/c26-18-8-6-14(12-17(18)25-23(29)21-4-2-10-31-21)11-15-5-7-16(19(27)13-15)24-22(28)20-3-1-9-30-20/h1-10,12-13,26-27H,11H2,(H,24,28)(H,25,29)

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)=111.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.539 g/mol  logS: -6.33068  SlogP: 5.31617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618336  Sterimol/B1: 3.61371  Sterimol/B2: 3.7361  Sterimol/B3: 4.51305
  Sterimol/B4: 8.42613  Sterimol/L: 19.3829 
 
 Surface and Volume Properties
  Accessible surface: 723.436  Positive charged surface: 359.511  Negative charged surface: 363.924  Volume: 396.25
  Hydrophobic surface: 557.631  Hydrophilic surface: 165.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.