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


PUBCHEM-ZINC04281046

 MMsINC code: MMs03110350
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCN(C2)C(OCC)=O)c1C#N
InChI:   InChI=1/C18H16ClN3O3S/c1-2-25-18(24)22-8-7-11-13(9-20)17(26-15(11)10-22)21-16(23)12-5-3-4-6-14(12)19/h3-6H,2,7-8,10H2,1H3,(H,21,23)

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)=68.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -5.18606  SlogP: 4.30645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030063  Sterimol/B1: 2.43282  Sterimol/B2: 2.4937  Sterimol/B3: 4.46162
  Sterimol/B4: 8.57029  Sterimol/L: 18.7943 
 
 Surface and Volume Properties
  Accessible surface: 628.568  Positive charged surface: 358.815  Negative charged surface: 269.753  Volume: 339.875
  Hydrophobic surface: 477.934  Hydrophilic surface: 150.634
 
 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.