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


IFLAB-ZINC04249145

 MMsINC code: MMs02029777
Type: Neutral
Formula: C21H17N3O2S2
SMILES:   S1CCn2cc(nc12)-c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C21H17N3O2S2/c25-28(26,19-10-7-15-3-1-2-4-17(15)13-19)23-18-8-5-16(6-9-18)20-14-24-11-12-27-21(24)22-20/h1-10,13-14,23H,11-12H2

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)=70.0896 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: 0.0765224  Sterimol/B1: 2.49328  Sterimol/B2: 3.77934  Sterimol/B3: 3.93567
  Sterimol/B4: 9.21758  Sterimol/L: 16.6309 
 
 Surface and Volume Properties
  Accessible surface: 640.649  Positive charged surface: 345.084  Negative charged surface: 288.084  Volume: 363.375
  Hydrophobic surface: 465.92  Hydrophilic surface: 174.729
 
 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.