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


KEYORGANICS-ZINC04085090

 MMsINC code: MMs02121444
Type: Neutral
Formula: C20H16ClNO2S2
SMILES:   Clc1ccc(SCc2cc([N+](=O)[O-])c(Sc3ccc(cc3)C)cc2)cc1
InChI:   InChI=1/C20H16ClNO2S2/c1-14-2-7-18(8-3-14)26-20-11-4-15(12-19(20)22(23)24)13-25-17-9-5-16(21)6-10-17/h2-12H,13H2,1H3

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)=101.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.938 g/mol  logS: -9.01788  SlogP: 7.26652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572411  Sterimol/B1: 2.17954  Sterimol/B2: 3.55763  Sterimol/B3: 4.18667
  Sterimol/B4: 9.37062  Sterimol/L: 20.0253 
 
 Surface and Volume Properties
  Accessible surface: 652.566  Positive charged surface: 282.448  Negative charged surface: 370.118  Volume: 354.75
  Hydrophobic surface: 523.797  Hydrophilic surface: 128.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.