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


ENAMINE-ZINC03270325

 MMsINC code: MMs01342143
Type: Neutral
Formula: C21H20ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(Oc1cc2c(cc1)cccc2)=O
InChI:   InChI=1/C21H20ClNO4S/c1-3-23(4-2)28(25,26)18-11-12-20(22)19(14-18)21(24)27-17-10-9-15-7-5-6-8-16(15)13-17/h5-14H,3-4H2,1-2H3

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)=84.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.913 g/mol  logS: -6.67909  SlogP: 4.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510749  Sterimol/B1: 2.39643  Sterimol/B2: 3.55933  Sterimol/B3: 4.85025
  Sterimol/B4: 8.06413  Sterimol/L: 18.9087 
 
 Surface and Volume Properties
  Accessible surface: 652.55  Positive charged surface: 331.027  Negative charged surface: 311.402  Volume: 376.625
  Hydrophobic surface: 541.965  Hydrophilic surface: 110.585
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.