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


AURORAFEINCHEMIE-ZINC03252607

 MMsINC code: MMs00455795
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C16H14N2O3S/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/t13-/m0/s1

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)=48.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -3.45279  SlogP: 2.65507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179658  Sterimol/B1: 2.20465  Sterimol/B2: 3.43289  Sterimol/B3: 4.85697
  Sterimol/B4: 9.50925  Sterimol/L: 12.3546 
 
 Surface and Volume Properties
  Accessible surface: 513.693  Positive charged surface: 265.119  Negative charged surface: 245.777  Volume: 284.125
  Hydrophobic surface: 351.256  Hydrophilic surface: 162.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00455796
AURORAFEINCHEMIE-ZINC03252607