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


NCID-ZINC01701593

 MMsINC code: MMs02331129
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(=O)(=O)(C)c1cc-2c(Cc3cc(N)ccc-23)cc1
InChI:   InChI=1/C14H13NO2S/c1-18(16,17)12-4-2-9-6-10-7-11(15)3-5-13(10)14(9)8-12/h2-5,7-8H,6,15H2,1H3

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)=70.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.14371  SlogP: 2.24347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382587  Sterimol/B1: 2.05598  Sterimol/B2: 2.94356  Sterimol/B3: 4.19198
  Sterimol/B4: 5.99206  Sterimol/L: 14.3237 
 
 Surface and Volume Properties
  Accessible surface: 459.219  Positive charged surface: 254.55  Negative charged surface: 194.567  Volume: 237.625
  Hydrophobic surface: 329.594  Hydrophilic surface: 129.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.