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


MAYBRIDGE-ZINC00172277

 MMsINC code: MMs02146620
Type: Neutral
Formula: C17H14ClNOS
SMILES:   Clc1cc2c(sc(CC(=O)Nc3ccccc3)c2C)cc1
InChI:   InChI=1/C17H14ClNOS/c1-11-14-9-12(18)7-8-15(14)21-16(11)10-17(20)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,20)

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)=75.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -5.96445  SlogP: 5.04429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899512  Sterimol/B1: 2.21812  Sterimol/B2: 3.46504  Sterimol/B3: 5.12614
  Sterimol/B4: 6.45438  Sterimol/L: 16.5493 
 
 Surface and Volume Properties
  Accessible surface: 547.963  Positive charged surface: 258.991  Negative charged surface: 284.209  Volume: 290
  Hydrophobic surface: 514.452  Hydrophilic surface: 33.511
 
 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.