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


PUBCHEM-ZINC05077593

 MMsINC code: MMs03197831
Type: Neutral
Formula: C15H14Cl2N2O4S
SMILES:   Clc1cc(Cl)cc(C)c1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C15H14Cl2N2O4S/c1-9-3-4-12(19(20)21)7-15(9)24(22,23)18-8-13-10(2)5-11(16)6-14(13)17/h3-7,18H,8H2,1-2H3

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)=50.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.259 g/mol  logS: -5.88396  SlogP: 4.26334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145989  Sterimol/B1: 2.42126  Sterimol/B2: 3.22927  Sterimol/B3: 5.7647
  Sterimol/B4: 6.98516  Sterimol/L: 16.4178 
 
 Surface and Volume Properties
  Accessible surface: 561.709  Positive charged surface: 195.005  Negative charged surface: 366.704  Volume: 311.875
  Hydrophobic surface: 409.828  Hydrophilic surface: 151.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.