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


CHEMBRIDGE-ZINC02754448

 MMsINC code: MMs00715417
Type: Neutral
Formula: C18H18Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CCCCCC2)c1C(=O)N
InChI:   InChI=1/C18H18Cl2N2O2S/c19-10-7-8-13(20)12(9-10)17(24)22-18-15(16(21)23)11-5-3-1-2-4-6-14(11)25-18/h7-9H,1-6H2,(H2,21,23)(H,22,24)

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)=125.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.326 g/mol  logS: -7.15983  SlogP: 5.06504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460455  Sterimol/B1: 3.25973  Sterimol/B2: 3.65765  Sterimol/B3: 5.2401
  Sterimol/B4: 5.26586  Sterimol/L: 16.5684 
 
 Surface and Volume Properties
  Accessible surface: 596.419  Positive charged surface: 308.471  Negative charged surface: 287.947  Volume: 337.125
  Hydrophobic surface: 484.915  Hydrophilic surface: 111.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.