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


PUBCHEM-ZINC06452322

 MMsINC code: MMs03741129
Type: Neutral
Formula: C17H12ClN3O3S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])\C=C(/C(=O)NC)\C#N)cc1
InChI:   InChI=1/C17H12ClN3O3S/c1-20-17(22)12(10-19)8-11-2-7-16(15(9-11)21(23)24)25-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,20,22)/b12-8+

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)=92.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.82 g/mol  logS: -6.79357  SlogP: 4.05238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558527  Sterimol/B1: 3.74618  Sterimol/B2: 3.79104  Sterimol/B3: 4.54859
  Sterimol/B4: 8.37616  Sterimol/L: 16.3082 
 
 Surface and Volume Properties
  Accessible surface: 599.022  Positive charged surface: 275.83  Negative charged surface: 323.192  Volume: 318.375
  Hydrophobic surface: 398.296  Hydrophilic surface: 200.726
 
 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.