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


PUBCHEM-ZINC05650280

 MMsINC code: MMs03336499
Type: Neutral
Formula: C21H14N2O3S
SMILES:   S1\C(=C\c2cc(OC(=O)c3c4c(ccc3)cccc4)ccc2)\C(=O)N=C1N
InChI:   InChI=1/C21H14N2O3S/c22-21-23-19(24)18(27-21)12-13-5-3-8-15(11-13)26-20(25)17-10-4-7-14-6-1-2-9-16(14)17/h1-12H,(H2,22,23,24)/b18-12+

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)=115.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.42 g/mol  logS: -7.28336  SlogP: 3.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438028  Sterimol/B1: 3.13062  Sterimol/B2: 3.42833  Sterimol/B3: 4.92664
  Sterimol/B4: 6.83487  Sterimol/L: 20.0776 
 
 Surface and Volume Properties
  Accessible surface: 615.233  Positive charged surface: 320.919  Negative charged surface: 284.307  Volume: 335.875
  Hydrophobic surface: 421.308  Hydrophilic surface: 193.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.