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


ENAMINE-ZINC03296860

 MMsINC code: MMs01356404
Type: Neutral
Formula: C21H19N3OS2
SMILES:   s1c(ccc1C)C(=O)Nc1sc2c(CCCC2)c1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N3OS2/c1-12-10-11-17(26-12)20(25)24-21-18(13-6-2-5-9-16(13)27-21)19-22-14-7-3-4-8-15(14)23-19/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,22,23)(H,24,25)

Download   format file 
Drug Similarity  |  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)=69.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -7.63411  SlogP: 5.79236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142683  Sterimol/B1: 2.93861  Sterimol/B2: 2.97153  Sterimol/B3: 5.42336
  Sterimol/B4: 8.12424  Sterimol/L: 16.7159 
 
 Surface and Volume Properties
  Accessible surface: 629.051  Positive charged surface: 363.122  Negative charged surface: 265.929  Volume: 359.75
  Hydrophobic surface: 578.421  Hydrophilic surface: 50.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.