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


NCID-ZINC05841284

 MMsINC code: MMs02505691
Type: Neutral
Formula: C18H19N3O5S2
SMILES:   s1cccc1CC(=O)NC1C2S(=O)CC(COC(=O)C)=C(N2C1=O)CCC#N
InChI:   InChI=1/C18H19N3O5S2/c1-11(22)26-9-12-10-28(25)18-16(17(24)21(18)14(12)5-2-6-19)20-15(23)8-13-4-3-7-27-13/h3-4,7,16,18H,2,5,8-10H2,1H3,(H,20,23)/t16-,18-,28-/m0/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)=100.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.498 g/mol  logS: -3.04249  SlogP: 0.826954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918032  Sterimol/B1: 2.14491  Sterimol/B2: 3.09263  Sterimol/B3: 6.29957
  Sterimol/B4: 9.46875  Sterimol/L: 18.1922 
 
 Surface and Volume Properties
  Accessible surface: 682.764  Positive charged surface: 341.279  Negative charged surface: 308.393  Volume: 362.75
  Hydrophobic surface: 443.022  Hydrophilic surface: 239.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.