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


COMGENEX-ZINC04879449

 MMsINC code: MMs01165704
Type: Neutral
Formula: C18H19ClN2O3S2
SMILES:   Clc1ccc(cc1)C(=O)N1C(SCC1C(=O)NCCOC)c1sccc1
InChI:   InChI=1/C18H19ClN2O3S2/c1-24-9-8-20-16(22)14-11-26-18(15-3-2-10-25-15)21(14)17(23)12-4-6-13(19)7-5-12/h2-7,10,14,18H,8-9,11H2,1H3,(H,20,22)/t14-,18-/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)=209.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.946 g/mol  logS: -5.07054  SlogP: 3.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111455  Sterimol/B1: 3.12042  Sterimol/B2: 4.83273  Sterimol/B3: 5.93991
  Sterimol/B4: 6.14109  Sterimol/L: 17.0641 
 
 Surface and Volume Properties
  Accessible surface: 633.654  Positive charged surface: 364.12  Negative charged surface: 269.534  Volume: 356.75
  Hydrophobic surface: 541.806  Hydrophilic surface: 91.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.