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


MAYBRIDGE-ZINC01031688

 MMsINC code: MMs02149634
Type: Neutral
Formula: C21H17ClN2O2S
SMILES:   Clc1ccccc1OCc1scc(n1)-c1onc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H17ClN2O2S/c1-13-7-8-15(9-14(13)2)17-10-20(26-24-17)18-12-27-21(23-18)11-25-19-6-4-3-5-16(19)22/h3-10,12H,11H2,1-2H3

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)=104.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.898 g/mol  logS: -6.99225  SlogP: 6.58074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307892  Sterimol/B1: 2.48737  Sterimol/B2: 3.16622  Sterimol/B3: 5.35102
  Sterimol/B4: 8.55109  Sterimol/L: 19.6521 
 
 Surface and Volume Properties
  Accessible surface: 678.963  Positive charged surface: 320.392  Negative charged surface: 358.571  Volume: 362.375
  Hydrophobic surface: 626.735  Hydrophilic surface: 52.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.