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


ASINEX-ZINC00357263

 MMsINC code: MMs00123735
Type: Neutral
Formula: C17H14ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(cccc2)c1O
InChI:   InChI=1/C17H14ClNO3S/c1-11-6-8-12(9-7-11)23(21,22)19-16-10-15(18)17(20)14-5-3-2-4-13(14)16/h2-10,19-20H,1H3

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)=71.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.822 g/mol  logS: -5.77086  SlogP: 4.30802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320176  Sterimol/B1: 2.11233  Sterimol/B2: 5.26551  Sterimol/B3: 5.65209
  Sterimol/B4: 7.37088  Sterimol/L: 12.7739 
 
 Surface and Volume Properties
  Accessible surface: 536.156  Positive charged surface: 244.434  Negative charged surface: 282.959  Volume: 298.625
  Hydrophobic surface: 421.326  Hydrophilic surface: 114.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.