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


CHEMDIV-ZINC06732895

 MMsINC code: MMs01004409
Type: Neutral
Formula: C15H14N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1cc2CC(=O)Nc2cc1
InChI:   InChI=1/C15H14N2O3S/c1-10-4-2-3-5-13(10)17-21(19,20)12-6-7-14-11(8-12)9-15(18)16-14/h2-8,17H,9H2,1H3,(H,16,18)

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)=51.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -3.59315  SlogP: 2.29039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242771  Sterimol/B1: 2.51613  Sterimol/B2: 4.01672  Sterimol/B3: 5.98809
  Sterimol/B4: 6.46876  Sterimol/L: 12.5043 
 
 Surface and Volume Properties
  Accessible surface: 491.434  Positive charged surface: 272.328  Negative charged surface: 219.106  Volume: 265.375
  Hydrophobic surface: 332.723  Hydrophilic surface: 158.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.