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


PUBCHEM-ZINC06582375

 MMsINC code: MMs03808194
Type: Neutral
Formula: C15H11ClN2O2S
SMILES:   Clc1cc2c([nH]c(C(=O)N)c2S(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H11ClN2O2S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)21(20)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)/t21-/m1/s1

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)=43.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.784 g/mol  logS: -4.92814  SlogP: 3.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135092  Sterimol/B1: 2.19772  Sterimol/B2: 5.21679  Sterimol/B3: 5.40612
  Sterimol/B4: 7.33569  Sterimol/L: 12.0965 
 
 Surface and Volume Properties
  Accessible surface: 496.307  Positive charged surface: 233.716  Negative charged surface: 258.509  Volume: 270.25
  Hydrophobic surface: 344.036  Hydrophilic surface: 152.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.