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


ANALYTICONDISCOVERY-ZINC04260712

 MMsINC code: MMs00034721
Type: Neutral
Formula: C21H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2C3C(NC(=O)N(C3=O)c3ccc(cc3)C(C)C)CC2)cc1
InChI:   InChI=1/C21H22ClN3O4S/c1-13(2)14-3-7-16(8-4-14)25-20(26)19-18(23-21(25)27)11-12-24(19)30(28,29)17-9-5-15(22)6-10-17/h3-10,13,18-19H,11-12H2,1-2H3,(H,23,27)/t18-,19+/m1/s1

Download   format file 
Drug Similarity  |  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)=88.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.943 g/mol  logS: -6.15551  SlogP: 3.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122797  Sterimol/B1: 2.74447  Sterimol/B2: 4.74026  Sterimol/B3: 5.1282
  Sterimol/B4: 8.30597  Sterimol/L: 15.595 
 
 Surface and Volume Properties
  Accessible surface: 656.136  Positive charged surface: 371.995  Negative charged surface: 284.141  Volume: 388.125
  Hydrophobic surface: 490.591  Hydrophilic surface: 165.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.