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


ENAMINE-ZINC02651076

 MMsINC code: MMs01275445
Type: Neutral
Formula: C21H19ClN2O3S2
SMILES:   Clc1ccc(cc1)CNC(=O)C1N(S(=O)(=O)c2sccc2)Cc2c(C1)cccc2
InChI:   InChI=1/C21H19ClN2O3S2/c22-18-9-7-15(8-10-18)13-23-21(25)19-12-16-4-1-2-5-17(16)14-24(19)29(26,27)20-6-3-11-28-20/h1-11,19H,12-14H2,(H,23,25)/t19-/m1/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)=107.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.979 g/mol  logS: -5.88998  SlogP: 4.36627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775202  Sterimol/B1: 3.3386  Sterimol/B2: 3.48668  Sterimol/B3: 4.77697
  Sterimol/B4: 8.06048  Sterimol/L: 17.9469 
 
 Surface and Volume Properties
  Accessible surface: 635.393  Positive charged surface: 309.555  Negative charged surface: 325.838  Volume: 381.25
  Hydrophobic surface: 556.724  Hydrophilic surface: 78.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.