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


OTAVA-ZINC05234123

 MMsINC code: MMs02589582
Type: Neutral
Formula: C17H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)13-7-3-8-14(11-13)18-23(21,22)16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,19,20)

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)=58.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.36 g/mol  logS: -4.894  SlogP: 3.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304906  Sterimol/B1: 2.81275  Sterimol/B2: 4.25435  Sterimol/B3: 4.75819
  Sterimol/B4: 7.16805  Sterimol/L: 11.8703 
 
 Surface and Volume Properties
  Accessible surface: 516.398  Positive charged surface: 254.658  Negative charged surface: 253.051  Volume: 284.625
  Hydrophobic surface: 347.013  Hydrophilic surface: 169.385
 
 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


MMs02589583
OTAVA-ZINC05234123