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


PUBCHEM-ZINC01207704

 MMsINC code: MMs02788024
Type: Neutral
Formula: C19H15ClN2O4S2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C1SCCN1S(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H15ClN2O4S2/c20-17-8-6-15(12-18(17)22(23)24)19-21(9-10-27-19)28(25,26)16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,19H,9-10H2/t19-/m0/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)=76.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.924 g/mol  logS: -7.49019  SlogP: 4.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985545  Sterimol/B1: 3.94545  Sterimol/B2: 4.28864  Sterimol/B3: 4.34192
  Sterimol/B4: 7.08827  Sterimol/L: 16.7857 
 
 Surface and Volume Properties
  Accessible surface: 620.647  Positive charged surface: 258.066  Negative charged surface: 351.509  Volume: 357.125
  Hydrophobic surface: 467.015  Hydrophilic surface: 153.632
 
 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.