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


OTAVA-ZINC00575916

 MMsINC code: MMs02555398
Type: Ionized
Formula: C17H12NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)14-9-3-4-10-15(14)18-23(21,22)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,18H,(H,19,20)/p-1

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)=32.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -5.15445  SlogP: 2.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338536  Sterimol/B1: 3.26079  Sterimol/B2: 4.28304  Sterimol/B3: 6.01989
  Sterimol/B4: 6.45078  Sterimol/L: 11.9124 
 
 Surface and Volume Properties
  Accessible surface: 490.122  Positive charged surface: 217.129  Negative charged surface: 266.927  Volume: 283.25
  Hydrophobic surface: 358.889  Hydrophilic surface: 131.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02555397
OTAVA-ZINC00575916