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


ASINEX-ZINC04832785

 MMsINC code: MMs00375751
Type: Neutral
Formula: C19H16ClNO3S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC2OCCC2)C/1=O
InChI:   InChI=1/C19H16ClNO3S2/c20-13-4-1-3-12(9-13)16-7-6-14(24-16)10-17-18(22)21(19(25)26-17)11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10-/t15-/m1/s1

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)=57.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -7.81401  SlogP: 4.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327264  Sterimol/B1: 3.19298  Sterimol/B2: 3.51158  Sterimol/B3: 3.75008
  Sterimol/B4: 7.74607  Sterimol/L: 19.8634 
 
 Surface and Volume Properties
  Accessible surface: 641.392  Positive charged surface: 320.674  Negative charged surface: 320.718  Volume: 352
  Hydrophobic surface: 513.649  Hydrophilic surface: 127.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.