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


CHEMBRIDGE-ZINC02932795

 MMsINC code: MMs00742322
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1c(ccc1\C=N\O)CCCC(O)=O
InChI:   InChI=1/C9H11NO3S/c11-9(12)3-1-2-7-4-5-8(14-7)6-10-13/h4-6,13H,1-3H2,(H,11,12)/b10-6+

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)=26.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.28036  SlogP: 1.96347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568122  Sterimol/B1: 2.36772  Sterimol/B2: 3.21128  Sterimol/B3: 3.59546
  Sterimol/B4: 5.49398  Sterimol/L: 15.0899 
 
 Surface and Volume Properties
  Accessible surface: 432.559  Positive charged surface: 254.936  Negative charged surface: 177.622  Volume: 191.5
  Hydrophobic surface: 232.165  Hydrophilic surface: 200.394
 
 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


MMs00742323
CHEMBRIDGE-ZINC02932795