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


ASINEX-ZINC00855147

 MMsINC code: MMs00194707
Type: Neutral
Formula: C16H15ClN2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H15ClN2O4S2/c1-11-2-5-13(6-3-11)25(22,23)18-8-9-24-16(18)12-4-7-14(17)15(10-12)19(20)21/h2-7,10,16H,8-9H2,1H3/t16-/m1/s1

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)=79.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.891 g/mol  logS: -6.08623  SlogP: 4.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157009  Sterimol/B1: 3.09593  Sterimol/B2: 3.84491  Sterimol/B3: 4.86118
  Sterimol/B4: 8.31606  Sterimol/L: 13.0188 
 
 Surface and Volume Properties
  Accessible surface: 536.033  Positive charged surface: 233.631  Negative charged surface: 302.401  Volume: 321.25
  Hydrophobic surface: 369.688  Hydrophilic surface: 166.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.