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


APOLLO-ZINC00154102

 MMsINC code: MMs00044249
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(C)c1ccc(C)c(N)c1C
InChI:   InChI=1/C9H13NO2S/c1-6-4-5-8(13(3,11)12)7(2)9(6)10/h4-5H,10H2,1-3H3

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)=60.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.56739  SlogP: 1.28914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090439  Sterimol/B1: 3.01497  Sterimol/B2: 3.76029  Sterimol/B3: 3.87581
  Sterimol/B4: 4.50636  Sterimol/L: 11.2459 
 
 Surface and Volume Properties
  Accessible surface: 376.36  Positive charged surface: 202.506  Negative charged surface: 173.853  Volume: 183.375
  Hydrophobic surface: 272.341  Hydrophilic surface: 104.019
 
 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.