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


IFLAB-ZINC05153276

 MMsINC code: MMs02074926
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O2S2/c1-17-8-10-20(11-9-17)28(25,26)23-15-21(22-7-4-14-27-22)24-13-12-18-5-2-3-6-19(18)16-24/h2-11,14,21,23H,12-13,15-16H2,1H3/t21-/m1/s1

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)=93.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -5.12101  SlogP: 4.49629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216179  Sterimol/B1: 3.43853  Sterimol/B2: 6.3592  Sterimol/B3: 7.12583
  Sterimol/B4: 7.26769  Sterimol/L: 14.5545 
 
 Surface and Volume Properties
  Accessible surface: 645.242  Positive charged surface: 352.537  Negative charged surface: 292.705  Volume: 384.5
  Hydrophobic surface: 569.671  Hydrophilic surface: 75.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02074927
IFLAB-ZINC05153276