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


CHEMDIV-ZINC03018102

 MMsINC code: MMs00902528
Type: Neutral
Formula: C23H19N3O3S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)Nc1ccc(Oc3ccccc3)cc1)C2=O
InChI:   InChI=1/C23H19N3O3S/c27-20(25-15-9-11-17(12-10-15)29-16-5-2-1-3-6-16)13-26-14-24-22-21(23(26)28)18-7-4-8-19(18)30-22/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,25,27)

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)=115.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.489 g/mol  logS: -6.29948  SlogP: 4.78334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430008  Sterimol/B1: 2.55726  Sterimol/B2: 2.94216  Sterimol/B3: 4.8445
  Sterimol/B4: 7.71365  Sterimol/L: 20.1634 
 
 Surface and Volume Properties
  Accessible surface: 688.36  Positive charged surface: 417.49  Negative charged surface: 270.87  Volume: 383.625
  Hydrophobic surface: 582.259  Hydrophilic surface: 106.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.