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


ENAMINE-ZINC03306833

 MMsINC code: MMs01361625
Type: Ionized
Formula: C17H21N2O4S2-
SMILES:   S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C17H21N2O4S2/c1-11-9-12(2)14(4)17(13(11)3)25(22,23)19-10-15-5-7-16(8-6-15)24(18,20)21/h5-9,19H,10H2,1-4H3,(H-,18,20,21)/q-1

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)=35.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -4.51054  SlogP: 2.63678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196603  Sterimol/B1: 2.56442  Sterimol/B2: 3.18137  Sterimol/B3: 6.03615
  Sterimol/B4: 6.78718  Sterimol/L: 14.4803 
 
 Surface and Volume Properties
  Accessible surface: 558.513  Positive charged surface: 283.593  Negative charged surface: 274.919  Volume: 341.125
  Hydrophobic surface: 385.21  Hydrophilic surface: 173.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:  
   
Parent related molecule:


MMs01361624
ENAMINE-ZINC03306833