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


CHEMDIV-ZINC06893626

 MMsINC code: MMs01055230
Type: Neutral
Formula: C9H14N2O4S
SMILES:   S(=O)(=O)(NCCC)c1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C9H14N2O4S/c1-3-4-11-16(13,14)7-5-8(10-6-7)9(12)15-2/h5-6,10-11H,3-4H2,1-2H3

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)=9.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.287 g/mol  logS: -0.72971  SlogP: 0.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842484  Sterimol/B1: 2.24915  Sterimol/B2: 3.16942  Sterimol/B3: 3.93852
  Sterimol/B4: 6.84736  Sterimol/L: 14.6398 
 
 Surface and Volume Properties
  Accessible surface: 465.287  Positive charged surface: 301.299  Negative charged surface: 163.988  Volume: 214.25
  Hydrophobic surface: 262.98  Hydrophilic surface: 202.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.