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


COMGENEX-ZINC04561211

 MMsINC code: MMs01146276
Type: Neutral
Formula: C18H20Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCCOC
InChI:   InChI=1/C18H20Cl2N2O2S/c1-24-8-6-21-11-17(23)22-7-4-16-14(5-9-25-16)18(22)13-3-2-12(19)10-15(13)20/h2-3,5,9-10,18,21H,4,6-8,11H2,1H3/t18-/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)=107.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.342 g/mol  logS: -4.56162  SlogP: 3.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104031  Sterimol/B1: 3.10094  Sterimol/B2: 5.8826  Sterimol/B3: 6.34464
  Sterimol/B4: 6.5186  Sterimol/L: 16.1527 
 
 Surface and Volume Properties
  Accessible surface: 633.803  Positive charged surface: 371.838  Negative charged surface: 261.965  Volume: 353.25
  Hydrophobic surface: 602.547  Hydrophilic surface: 31.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.