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


IBS-ZINC01087655

 MMsINC code: MMs01760871
Type: Neutral
Formula: C19H16ClNO3S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/SC(=S)N(CC2OCCC2)C/1=O
InChI:   InChI=1/C19H16ClNO3S2/c20-15-6-2-1-5-14(15)16-8-7-12(24-16)10-17-18(22)21(19(25)26-17)11-13-4-3-9-23-13/h1-2,5-8,10,13H,3-4,9,11H2/b17-10-/t13-/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)=65.1219 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: 0.050758  Sterimol/B1: 2.5744  Sterimol/B2: 5.0772  Sterimol/B3: 5.40952
  Sterimol/B4: 5.94368  Sterimol/L: 18.1645 
 
 Surface and Volume Properties
  Accessible surface: 627.665  Positive charged surface: 333.973  Negative charged surface: 293.692  Volume: 350.5
  Hydrophobic surface: 507.211  Hydrophilic surface: 120.454
 
 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.