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


IBS-ZINC02215940

 MMsINC code: MMs01805556
Type: Neutral
Formula: C19H16N2O2S2
SMILES:   s1cccc1C1=NC=2Sc3c(cccc3)C(=O)C=2C(=O)N1C(CC)C
InChI:   InChI=1/C19H16N2O2S2/c1-3-11(2)21-17(14-9-6-10-24-14)20-18-15(19(21)23)16(22)12-7-4-5-8-13(12)25-18/h4-11H,3H2,1-2H3/t11-/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)=93.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -6.0295  SlogP: 4.3356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855201  Sterimol/B1: 2.28515  Sterimol/B2: 2.91603  Sterimol/B3: 6.0109
  Sterimol/B4: 6.64634  Sterimol/L: 16.2152 
 
 Surface and Volume Properties
  Accessible surface: 561.918  Positive charged surface: 288.909  Negative charged surface: 273.009  Volume: 328.375
  Hydrophobic surface: 422.254  Hydrophilic surface: 139.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.