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


OTAVA-ZINC02887577

 MMsINC code: MMs02580621
Type: Neutral
Formula: C20H19Cl2N3OS
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)NC(=O)CNc1ccc(cc1C)C
InChI:   InChI=1/C20H19Cl2N3OS/c1-12-6-7-17(13(2)8-12)23-11-18(26)25-20-24-10-15(27-20)9-14-4-3-5-16(21)19(14)22/h3-8,10,23H,9,11H2,1-2H3,(H,24,25,26)

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)=100.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.364 g/mol  logS: -6.70796  SlogP: 5.70811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413691  Sterimol/B1: 3.29718  Sterimol/B2: 3.80282  Sterimol/B3: 4.45911
  Sterimol/B4: 5.48778  Sterimol/L: 20.2483 
 
 Surface and Volume Properties
  Accessible surface: 685.687  Positive charged surface: 361.371  Negative charged surface: 324.316  Volume: 373
  Hydrophobic surface: 606.328  Hydrophilic surface: 79.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.