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


MAYBRIDGE-ZINC02154561

 MMsINC code: MMs02158962
Type: Neutral
Formula: C20H20ClNOS2
SMILES:   Clc1cc2c(scc2CSCC(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C20H20ClNOS2/c1-13(2)14-3-6-17(7-4-14)22-20(23)12-24-10-15-11-25-19-8-5-16(21)9-18(15)19/h3-9,11,13H,10,12H2,1-2H3,(H,22,23)

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)=86.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.971 g/mol  logS: -8.08583  SlogP: 6.8164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432523  Sterimol/B1: 3.5329  Sterimol/B2: 4.1652  Sterimol/B3: 5.11192
  Sterimol/B4: 5.40967  Sterimol/L: 19.7471 
 
 Surface and Volume Properties
  Accessible surface: 670.751  Positive charged surface: 345.624  Negative charged surface: 320.854  Volume: 364.5
  Hydrophobic surface: 557.494  Hydrophilic surface: 113.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.