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


ENAMINE-ZINC04242867

 MMsINC code: MMs01536815
Type: Neutral
Formula: C18H16ClN3O4S
SMILES:   Clc1sc(cc1)C(OCC(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)=O
InChI:   InChI=1/C18H16ClN3O4S/c1-11-16(17(24)22(21(11)2)12-6-4-3-5-7-12)20-15(23)10-26-18(25)13-8-9-14(19)27-13/h3-9H,10H2,1-2H3,(H,20,23)

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)=130.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.862 g/mol  logS: -5.24783  SlogP: 2.7996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343655  Sterimol/B1: 2.1357  Sterimol/B2: 3.26201  Sterimol/B3: 4.08993
  Sterimol/B4: 9.23907  Sterimol/L: 19.1421 
 
 Surface and Volume Properties
  Accessible surface: 659.384  Positive charged surface: 329.373  Negative charged surface: 330.011  Volume: 350.625
  Hydrophobic surface: 544.619  Hydrophilic surface: 114.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.