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


PUBCHEM-ZINC02923737

 MMsINC code: MMs02960355
Type: Neutral
Formula: C23H20Cl3N3O3S
SMILES:   ClC(Cl)(Cl)C(NC(=O)Cc1c2c(ccc1)cccc2)NC(=S)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C23H20Cl3N3O3S/c1-32-20(31)17-11-4-5-12-18(17)27-22(33)29-21(23(24,25)26)28-19(30)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12,21H,13H2,1H3,(H,28,30)(H2,27,29,33)/t21-/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)=157.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.856 g/mol  logS: -9.19487  SlogP: 5.38787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605891  Sterimol/B1: 3.24165  Sterimol/B2: 4.4697  Sterimol/B3: 6.48444
  Sterimol/B4: 6.5022  Sterimol/L: 18.5747 
 
 Surface and Volume Properties
  Accessible surface: 752.226  Positive charged surface: 363.292  Negative charged surface: 379.619  Volume: 443.375
  Hydrophobic surface: 499.526  Hydrophilic surface: 252.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.