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


PUBCHEM-ZINC01154321

 MMsINC code: MMs02780300
Type: Neutral
Formula: C20H18Cl2N4O5S
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2)cc1)C
InChI:   InChI=1/C20H18Cl2N4O5S/c1-12(31-17-8-3-13(21)9-16(17)22)20(27)25-14-4-6-15(7-5-14)32(28,29)26-18-10-19(30-2)24-11-23-18/h3-12H,1-2H3,(H,25,27)(H,23,24,26)/t12-/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)=65.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.359 g/mol  logS: -6.46508  SlogP: 3.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375547  Sterimol/B1: 2.40917  Sterimol/B2: 3.78971  Sterimol/B3: 5.15371
  Sterimol/B4: 7.37446  Sterimol/L: 22.2998 
 
 Surface and Volume Properties
  Accessible surface: 742.633  Positive charged surface: 386.084  Negative charged surface: 356.549  Volume: 406.125
  Hydrophobic surface: 540.374  Hydrophilic surface: 202.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.