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


PUBCHEM-ZINC03210634

 MMsINC code: MMs03007981
Type: Neutral
Formula: C27H21Cl2N3O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1ccc(Cl)cc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)
cccc3
InChI:   InChI=1/C27H21Cl2N3O3S/c1-2-32-24-6-4-3-5-21(24)22-16-20(12-14-25(22)32)30-27(33)17-7-13-23(29)26(15-17)36(34,35)31-19-10-8-18(28)9-11-19/h3-16,31H,2H2,1H3,(H,30,33)

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)=91.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.455 g/mol  logS: -8.84309  SlogP: 7.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998999  Sterimol/B1: 2.83263  Sterimol/B2: 5.17708  Sterimol/B3: 6.81333
  Sterimol/B4: 7.887  Sterimol/L: 18.6076 
 
 Surface and Volume Properties
  Accessible surface: 782.426  Positive charged surface: 356.273  Negative charged surface: 414.908  Volume: 465.125
  Hydrophobic surface: 650.955  Hydrophilic surface: 131.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.