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


ENAMINE-ZINC03368959

 MMsINC code: MMs01400531
Type: Neutral
Formula: C21H16Cl3N3O5S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(OCC(=O)Nc1ncc(Cl)cc1Cl)=O
InChI:   InChI=1/C21H16Cl3N3O5S/c1-27(14-5-3-2-4-6-14)33(30,31)15-7-8-17(23)16(10-15)21(29)32-12-19(28)26-20-18(24)9-13(22)11-25-20/h2-11H,12H2,1H3,(H,25,26,28)

Download   format file 
Drug Similarity  |  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)=110.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.8 g/mol  logS: -6.75645  SlogP: 4.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297691  Sterimol/B1: 2.92901  Sterimol/B2: 4.07971  Sterimol/B3: 4.42539
  Sterimol/B4: 9.28633  Sterimol/L: 20.2653 
 
 Surface and Volume Properties
  Accessible surface: 760.135  Positive charged surface: 347.529  Negative charged surface: 412.606  Volume: 423.125
  Hydrophobic surface: 617.694  Hydrophilic surface: 142.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.