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


COMGENEX-ZINC04607453

MMsINC code: MMs01151889

Type: Neutral
Formula: C17H16ClNOS
SMILES:   Clc1cc(ccc1)C1SCCN1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H16ClNOS/c1-12-5-7-13(8-6-12)16(20)19-9-10-21-17(19)14-3-2-4-15(18)11-14/h2-8,11,17H,9-10H2,1H3/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)=74.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.84 g/mol  logS: -5.42258  SlogP: 4.63172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131136  Sterimol/B1: 3.70593  Sterimol/B2: 4.37769  Sterimol/B3: 4.49366
  Sterimol/B4: 6.20044  Sterimol/L: 14.9488 
 
 Surface and Volume Properties
  Accessible surface: 547.642  Positive charged surface: 278.118  Negative charged surface: 269.525  Volume: 293.125
  Hydrophobic surface: 482.004  Hydrophilic surface: 65.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.