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


PUBCHEM-ZINC05492390

 MMsINC code: MMs03285825
Type: Neutral
Formula: C15H12N2O4S2
SMILES:   S1\C(=C\c2occc2)\C(=O)N=C1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H12N2O4S2/c1-10-4-6-12(7-5-10)23(19,20)17-15-16-14(18)13(22-15)9-11-3-2-8-21-11/h2-9H,1H3,(H,16,17,18)/b13-9-

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)=8.04013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -5.45787  SlogP: 2.53682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897487  Sterimol/B1: 2.36689  Sterimol/B2: 2.86045  Sterimol/B3: 4.99613
  Sterimol/B4: 7.86816  Sterimol/L: 16.5449 
 
 Surface and Volume Properties
  Accessible surface: 555.695  Positive charged surface: 255.81  Negative charged surface: 299.885  Volume: 291.25
  Hydrophobic surface: 383.488  Hydrophilic surface: 172.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.