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


IFLAB-ZINC04249114

 MMsINC code: MMs02029747
Type: Neutral
Formula: C21H17N3O2S2
SMILES:   S1CCn2cc(nc12)-c1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)ccc1
InChI:   InChI=1/C21H17N3O2S2/c25-28(26,19-9-8-15-4-1-2-5-16(15)13-19)23-18-7-3-6-17(12-18)20-14-24-10-11-27-21(24)22-20/h1-9,12-14,23H,10-11H2

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)=73.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -7.58999  SlogP: 4.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121444  Sterimol/B1: 2.41523  Sterimol/B2: 3.33193  Sterimol/B3: 5.02716
  Sterimol/B4: 8.95081  Sterimol/L: 15.7573 
 
 Surface and Volume Properties
  Accessible surface: 648.303  Positive charged surface: 341.005  Negative charged surface: 296.227  Volume: 360.25
  Hydrophobic surface: 476.209  Hydrophilic surface: 172.094
 
 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.