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


IBS-ZINC04183522

 MMsINC code: MMs01882182
Type: Neutral
Formula: C21H20ClNO4S
SMILES:   Clc1cc(ccc1)CN(C(=O)c1oc2c(cccc2)c1C)C1CCS(=O)(=O)C1
InChI:   InChI=1/C21H20ClNO4S/c1-14-18-7-2-3-8-19(18)27-20(14)21(24)23(17-9-10-28(25,26)13-17)12-15-5-4-6-16(22)11-15/h2-8,11,17H,9-10,12-13H2,1H3/t17-/m0/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)=94.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.913 g/mol  logS: -6.14771  SlogP: 4.49052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120178  Sterimol/B1: 2.39733  Sterimol/B2: 3.12032  Sterimol/B3: 4.96475
  Sterimol/B4: 9.68246  Sterimol/L: 15.5477 
 
 Surface and Volume Properties
  Accessible surface: 618.812  Positive charged surface: 311.741  Negative charged surface: 301.508  Volume: 366.375
  Hydrophobic surface: 524.253  Hydrophilic surface: 94.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.