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


PUBCHEM-ZINC02859718

 MMsINC code: MMs02943545
Type: Neutral
Formula: C20H18Cl2FN5O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)NC(C)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C
InChI:   InChI=1/C20H18Cl2FN5O2S/c1-11(24-19(30)12-3-8-15(21)16(22)9-12)18-26-27-20(28(18)2)31-10-17(29)25-14-6-4-13(23)5-7-14/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,29)/t11-/m0/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)=76.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.367 g/mol  logS: -7.33358  SlogP: 4.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026353  Sterimol/B1: 2.35784  Sterimol/B2: 2.87211  Sterimol/B3: 5.14644
  Sterimol/B4: 8.98955  Sterimol/L: 22.8236 
 
 Surface and Volume Properties
  Accessible surface: 754.149  Positive charged surface: 360.139  Negative charged surface: 394.01  Volume: 405.25
  Hydrophobic surface: 584.895  Hydrophilic surface: 169.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.