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


CHEMBRIDGE-ZINC03005114

 MMsINC code: MMs00751933
Type: Neutral
Formula: C22H20N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1)C
InChI:   InChI=1/C22H20N2O2S/c1-13-6-11-18-19(12-13)27-20(23-18)14-7-9-15(10-8-14)24-21(25)16-4-2-3-5-17(16)22(24)26/h6-12,16-17H,2-5H2,1H3/t16-,17-/m0/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)=84.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -6.9576  SlogP: 4.95132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00867768  Sterimol/B1: 2.88848  Sterimol/B2: 2.89342  Sterimol/B3: 3.53688
  Sterimol/B4: 4.67778  Sterimol/L: 20.9144 
 
 Surface and Volume Properties
  Accessible surface: 627.527  Positive charged surface: 370.561  Negative charged surface: 256.966  Volume: 352.75
  Hydrophobic surface: 543.125  Hydrophilic surface: 84.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.