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


PUBCHEM-ZINC04701982

 MMsINC code: MMs03160397
Type: Neutral
Formula: C15H15ClN2O4S2
SMILES:   Clc1ccc(SCCNS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1
InChI:   InChI=1/C15H15ClN2O4S2/c1-11-2-7-14(10-15(11)18(19)20)24(21,22)17-8-9-23-13-5-3-12(16)4-6-13/h2-7,10,17H,8-9H2,1H3

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)=56.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.88 g/mol  logS: -5.72359  SlogP: 3.62722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612802  Sterimol/B1: 2.54585  Sterimol/B2: 3.25619  Sterimol/B3: 5.67358
  Sterimol/B4: 6.76661  Sterimol/L: 18.8225 
 
 Surface and Volume Properties
  Accessible surface: 607.198  Positive charged surface: 245.773  Negative charged surface: 361.425  Volume: 316.875
  Hydrophobic surface: 416.411  Hydrophilic surface: 190.787
 
 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.