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


COMGENEX-ZINC04527205

 MMsINC code: MMs01145272
Type: Neutral
Formula: C17H18Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCC
InChI:   InChI=1/C17H18Cl2N2OS/c1-2-20-10-16(22)21-7-5-15-13(6-8-23-15)17(21)12-4-3-11(18)9-14(12)19/h3-4,6,8-9,17,20H,2,5,7,10H2,1H3/t17-/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)=76.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.316 g/mol  logS: -4.74619  SlogP: 4.23397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117007  Sterimol/B1: 3.33081  Sterimol/B2: 4.1508  Sterimol/B3: 5.96603
  Sterimol/B4: 6.48967  Sterimol/L: 14.8738 
 
 Surface and Volume Properties
  Accessible surface: 581.683  Positive charged surface: 307.22  Negative charged surface: 274.463  Volume: 324.875
  Hydrophobic surface: 524.457  Hydrophilic surface: 57.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01145273
COMGENEX-ZINC04527205