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


MAYBRIDGE-ZINC02144098

MMsINC code: MMs02158368

Type: Ionized
Formula: C21H13O2S-
SMILES:   S(c1c2c(cccc2C(=O)[O-])ccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H14O2S/c22-21(23)17-11-3-8-15-9-5-13-19(20(15)17)24-18-12-4-7-14-6-1-2-10-16(14)18/h1-13H,(H,22,23)/p-1

Download   format file 
Drug Similarity  |  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)=94.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -8.21575  SlogP: 4.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212754  Sterimol/B1: 2.32264  Sterimol/B2: 2.57225  Sterimol/B3: 6.57551
  Sterimol/B4: 7.75279  Sterimol/L: 13.4536 
 
 Surface and Volume Properties
  Accessible surface: 531.215  Positive charged surface: 238.439  Negative charged surface: 277.285  Volume: 311.25
  Hydrophobic surface: 447.66  Hydrophilic surface: 83.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02158367
MAYBRIDGE-ZINC02144098