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


ENAMINE-ZINC02615929

 MMsINC code: MMs01252342
Type: Neutral
Formula: C9H8N2O4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccccc1C#N
InChI:   InChI=1/C9H8N2O4S/c10-5-7-3-1-2-4-8(7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)

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)=34.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -1.56963  SlogP: -0.078816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107727  Sterimol/B1: 2.33354  Sterimol/B2: 3.15271  Sterimol/B3: 4.52818
  Sterimol/B4: 5.73655  Sterimol/L: 12.0241 
 
 Surface and Volume Properties
  Accessible surface: 399.924  Positive charged surface: 181.126  Negative charged surface: 218.798  Volume: 191.25
  Hydrophobic surface: 169.644  Hydrophilic surface: 230.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01252343
ENAMINE-ZINC02615929