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


NCID-ZINC00185211

 MMsINC code: MMs02213678
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(N)c1c(cc(cc1C)C)C
InChI:   InChI=1/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)

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)=29.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.40635  SlogP: 1.25926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102231  Sterimol/B1: 2.93262  Sterimol/B2: 3.09368  Sterimol/B3: 4.75364
  Sterimol/B4: 4.79113  Sterimol/L: 10.8992 
 
 Surface and Volume Properties
  Accessible surface: 376.683  Positive charged surface: 221.518  Negative charged surface: 155.165  Volume: 183
  Hydrophobic surface: 269.111  Hydrophilic surface: 107.572
 
 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.