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


NCID-ZINC01560916

 MMsINC code: MMs02223186
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cccc1C(NC(=O)CC)CC(O)=O
InChI:   InChI=1/C10H13NO3S/c1-2-9(12)11-7(6-10(13)14)8-4-3-5-15-8/h3-5,7H,2,6H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

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)=5.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.42457  SlogP: 1.8856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136723  Sterimol/B1: 3.03933  Sterimol/B2: 3.09673  Sterimol/B3: 4.09658
  Sterimol/B4: 7.8485  Sterimol/L: 11.6881 
 
 Surface and Volume Properties
  Accessible surface: 439.682  Positive charged surface: 253.904  Negative charged surface: 185.778  Volume: 209.375
  Hydrophobic surface: 297.462  Hydrophilic surface: 142.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02223187
NCID-ZINC01560916