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


ENAMINE-ZINC00092252

 MMsINC code: MMs01223864
Type: Neutral
Formula: C9H11NO3S
SMILES:   S(=O)(=O)(\N=C(/O)\C)c1ccc(cc1)C
InChI:   InChI=1/C9H11NO3S/c1-7-3-5-9(6-4-7)14(12,13)10-8(2)11/h3-6H,1-2H3,(H,10,11)

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)=17.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.20938  SlogP: 1.66012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924141  Sterimol/B1: 3.11527  Sterimol/B2: 3.61518  Sterimol/B3: 3.6226
  Sterimol/B4: 4.21979  Sterimol/L: 13.0848 
 
 Surface and Volume Properties
  Accessible surface: 417.734  Positive charged surface: 222.07  Negative charged surface: 195.664  Volume: 189.5
  Hydrophobic surface: 303.525  Hydrophilic surface: 114.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.