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


ENAMINE-ZINC03290413

 MMsINC code: MMs01352957
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(N)c1cc(C)c(C)c(c1)C
InChI:   InChI=1/C9H13NO2S/c1-6-4-9(13(10,11)12)5-7(2)8(6)3/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)=15.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -3.03325  SlogP: 1.25926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880431  Sterimol/B1: 2.25093  Sterimol/B2: 2.97097  Sterimol/B3: 2.98973
  Sterimol/B4: 7.24694  Sterimol/L: 10.8206 
 
 Surface and Volume Properties
  Accessible surface: 389.237  Positive charged surface: 215.234  Negative charged surface: 174.003  Volume: 184.75
  Hydrophobic surface: 256.876  Hydrophilic surface: 132.361
 
 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


MMs01352958
ENAMINE-ZINC03290413