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


PUBCHEM-ZINC06580384

 MMsINC code: MMs03807022
Type: Neutral
Formula: C13H19NO3S
SMILES:   S(CC1NC(CO)C(O)C1O)Cc1ccccc1
InChI:   InChI=1/C13H19NO3S/c15-6-10-12(16)13(17)11(14-10)8-18-7-9-4-2-1-3-5-9/h1-5,10-17H,6-8H2/t10-,11+,12-,13-/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)=84.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -1.65848  SlogP: 0.2407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598473  Sterimol/B1: 2.85807  Sterimol/B2: 3.64239  Sterimol/B3: 4.51698
  Sterimol/B4: 4.70541  Sterimol/L: 15.3369 
 
 Surface and Volume Properties
  Accessible surface: 519.754  Positive charged surface: 353.64  Negative charged surface: 166.115  Volume: 257.125
  Hydrophobic surface: 342.473  Hydrophilic surface: 177.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03807023
PUBCHEM-ZINC06580384