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


ENAMINE-ZINC06602415

 MMsINC code: MMs01683589
Type: Ionized
Formula: C17H19N2O5S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1ccc(cc1)CS(=O)(=O)C)C
InChI:   InChI=1/C17H20N2O5S2/c1-12(14-7-9-16(10-8-14)26(18,23)24)19-17(20)15-5-3-13(4-6-15)11-25(2,21)22/h3-10,12H,11H2,1-2H3,(H3,18,19,20,23,24)/p-1/t12-/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)=59.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.48 g/mol  logS: -3.96185  SlogP: 2.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635257  Sterimol/B1: 2.30183  Sterimol/B2: 2.38188  Sterimol/B3: 5.13492
  Sterimol/B4: 8.55938  Sterimol/L: 19.1967 
 
 Surface and Volume Properties
  Accessible surface: 644.676  Positive charged surface: 310.551  Negative charged surface: 334.125  Volume: 343.375
  Hydrophobic surface: 424.719  Hydrophilic surface: 219.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:  
   
Parent related molecule:


MMs01683588
ENAMINE-ZINC06602415