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


ACROSORGANICS-ZINC04282257

 MMsINC code: MMs00017833
Type: Neutral
Formula: C14H20O5S
SMILES:   S(CCc1ccccc1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/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)=82.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.375 g/mol  logS: -1.77384  SlogP: -0.23783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637756  Sterimol/B1: 2.90986  Sterimol/B2: 4.05354  Sterimol/B3: 4.82295
  Sterimol/B4: 5.45708  Sterimol/L: 15.3649 
 
 Surface and Volume Properties
  Accessible surface: 543.632  Positive charged surface: 365.541  Negative charged surface: 178.091  Volume: 276.75
  Hydrophobic surface: 352.23  Hydrophilic surface: 191.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.