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


NCID-ZINC05722197

 MMsINC code: MMs02489136
Type: Neutral
Formula: C15H20O5S
SMILES:   S(=O)(=O)(c1ccccc1O)C1CC2(OC(C(O2)C1)CC)C
InChI:   InChI=1/C15H20O5S/c1-3-12-13-8-10(9-15(2,19-12)20-13)21(17,18)14-7-5-4-6-11(14)16/h4-7,10,12-13,16H,3,8-9H2,1-2H3/t10-,12-,13-,15+/m0/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)=219.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.386 g/mol  logS: -3.06227  SlogP: 2.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281451  Sterimol/B1: 2.16958  Sterimol/B2: 3.53172  Sterimol/B3: 4.90138
  Sterimol/B4: 7.51212  Sterimol/L: 12.9705 
 
 Surface and Volume Properties
  Accessible surface: 495.628  Positive charged surface: 315.246  Negative charged surface: 180.382  Volume: 275.5
  Hydrophobic surface: 384.285  Hydrophilic surface: 111.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.