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


IFLAB-ZINC04392463

 MMsINC code: MMs02051401
Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1cc(ccc1)C(=O)NCCc1sc(nc1C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H19ClN2O2S/c1-13-18(10-11-22-19(24)15-4-3-5-16(21)12-15)26-20(23-13)14-6-8-17(25-2)9-7-14/h3-9,12H,10-11H2,1-2H3,(H,22,24)

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)=79.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -6.16665  SlogP: 4.75299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330227  Sterimol/B1: 2.17292  Sterimol/B2: 3.54119  Sterimol/B3: 5.02522
  Sterimol/B4: 7.19357  Sterimol/L: 22.0446 
 
 Surface and Volume Properties
  Accessible surface: 670.024  Positive charged surface: 371.518  Negative charged surface: 298.506  Volume: 357.25
  Hydrophobic surface: 600.955  Hydrophilic surface: 69.069
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.