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


PUBCHEM-ZINC02861084

 MMsINC code: MMs02944105
Type: Neutral
Formula: C21H20Cl2N2O2S
SMILES:   Clc1cc(cc(Cl)c1OC(C)C)C1NC(=S)NC(=C1C(=O)C)c1ccccc1
InChI:   InChI=1/C21H20Cl2N2O2S/c1-11(2)27-20-15(22)9-14(10-16(20)23)19-17(12(3)26)18(24-21(28)25-19)13-7-5-4-6-8-13/h4-11,19H,1-3H3,(H2,24,25,28)/t19-/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)=79.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.375 g/mol  logS: -7.59866  SlogP: 5.3952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194326  Sterimol/B1: 3.00762  Sterimol/B2: 4.63176  Sterimol/B3: 5.98054
  Sterimol/B4: 7.73541  Sterimol/L: 15.7925 
 
 Surface and Volume Properties
  Accessible surface: 654.487  Positive charged surface: 300.167  Negative charged surface: 354.321  Volume: 385.875
  Hydrophobic surface: 474.852  Hydrophilic surface: 179.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.