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


ASINEX-ZINC01350574

 MMsINC code: MMs00242786
Type: Neutral
Formula: C18H15Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)Cn1c2c(sc(c2)C)c(C=O)c1C(OCC)=O
InChI:   InChI=1/C18H15Cl2NO3S/c1-3-24-18(23)16-12(9-22)17-15(6-10(2)25-17)21(16)8-11-4-5-13(19)14(20)7-11/h4-7,9H,3,8H2,1-2H3

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)=65.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.294 g/mol  logS: -5.60918  SlogP: 5.62192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12717  Sterimol/B1: 2.52821  Sterimol/B2: 5.32032  Sterimol/B3: 5.52162
  Sterimol/B4: 7.56236  Sterimol/L: 14.9263 
 
 Surface and Volume Properties
  Accessible surface: 585.437  Positive charged surface: 273.438  Negative charged surface: 311.998  Volume: 337.875
  Hydrophobic surface: 462.808  Hydrophilic surface: 122.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.