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


MAYBRIDGE-ZINC04300968

 MMsINC code: MMs02164176
Type: Neutral
Formula: C19H15NO4S
SMILES:   S(=O)(c1ccccc1C(=O)NC)c1c2c(cccc2C(O)=O)ccc1
InChI:   InChI=1/C19H15NO4S/c1-20-18(21)13-8-2-3-10-15(13)25(24)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/t25-/m1/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)=127.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.49232  SlogP: 3.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285691  Sterimol/B1: 2.10621  Sterimol/B2: 3.70851  Sterimol/B3: 6.37352
  Sterimol/B4: 8.56879  Sterimol/L: 14.1453 
 
 Surface and Volume Properties
  Accessible surface: 546.657  Positive charged surface: 326.092  Negative charged surface: 211.512  Volume: 312.75
  Hydrophobic surface: 435.177  Hydrophilic surface: 111.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02164177
MAYBRIDGE-ZINC04300968