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


ENAMINE-ZINC03426791

 MMsINC code: MMs01435035
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(NCC)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C10H13NO4S/c1-3-11-16(14,15)8-5-4-7(2)9(6-8)10(12)13/h4-6,11H,3H2,1-2H3,(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)=16.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.99339  SlogP: 0.99142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127572  Sterimol/B1: 2.27607  Sterimol/B2: 4.30917  Sterimol/B3: 5.13699
  Sterimol/B4: 5.38674  Sterimol/L: 12.5533 
 
 Surface and Volume Properties
  Accessible surface: 434.755  Positive charged surface: 253.081  Negative charged surface: 181.674  Volume: 209.375
  Hydrophobic surface: 244.186  Hydrophilic surface: 190.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01435036
ENAMINE-ZINC03426791