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


ASINEX-ZINC04903143

 MMsINC code: MMs00399759
Type: Neutral
Formula: C16H15ClN2O4S2
SMILES:   Clc1ccc(cc1)C1SCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H15ClN2O4S2/c1-11-2-7-14(10-15(11)19(20)21)25(22,23)18-8-9-24-16(18)12-3-5-13(17)6-4-12/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)=77.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.891 g/mol  logS: -5.77278  SlogP: 4.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147689  Sterimol/B1: 3.22991  Sterimol/B2: 4.7551  Sterimol/B3: 5.35933
  Sterimol/B4: 6.37807  Sterimol/L: 12.7709 
 
 Surface and Volume Properties
  Accessible surface: 539.042  Positive charged surface: 227.83  Negative charged surface: 311.212  Volume: 322
  Hydrophobic surface: 368.61  Hydrophilic surface: 170.432
 
 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.