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


ENAMINE-ZINC03283026

 MMsINC code: MMs01349089
Type: Neutral
Formula: C20H20ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c2c(cccc2)c1O
InChI:   InChI=1/C20H20ClNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12,22-23H,1-3H3

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)=94.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.903 g/mol  logS: -7.31652  SlogP: 5.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242455  Sterimol/B1: 4.38734  Sterimol/B2: 4.81008  Sterimol/B3: 5.98351
  Sterimol/B4: 6.36498  Sterimol/L: 13.8178 
 
 Surface and Volume Properties
  Accessible surface: 599.19  Positive charged surface: 296.367  Negative charged surface: 295.001  Volume: 346.875
  Hydrophobic surface: 434.683  Hydrophilic surface: 164.507
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.