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


ENAMINE-ZINC02637619

 MMsINC code: MMs01266736
Type: Neutral
Formula: C22H22ClN3O2S2
SMILES:   Clc1sc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C22H22ClN3O2S2/c1-26(2)16-9-7-15(8-10-16)18(19-13-24-20-6-4-3-5-17(19)20)14-25-30(27,28)22-12-11-21(23)29-22/h3-13,18,24-25H,14H2,1-2H3/t18-/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)=95.1816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.022 g/mol  logS: -5.92256  SlogP: 5.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17812  Sterimol/B1: 4.26305  Sterimol/B2: 5.20636  Sterimol/B3: 7.55179
  Sterimol/B4: 8.16953  Sterimol/L: 15.5295 
 
 Surface and Volume Properties
  Accessible surface: 723.442  Positive charged surface: 373.84  Negative charged surface: 346.46  Volume: 407.875
  Hydrophobic surface: 611.75  Hydrophilic surface: 111.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.