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


NCID-ZINC06041107

 MMsINC code: MMs02519329
Type: Neutral
Formula: C21H22O6S
SMILES:   S=C(OC1C(O)C2OC(OCC2OC1OC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H22O6S/c1-23-20-18(27-21(28)14-10-6-3-7-11-14)16(22)17-15(25-20)12-24-19(26-17)13-8-4-2-5-9-13/h2-11,15-20,22H,12H2,1H3/t15-,16+,17-,18-,19-,20+/m0/s1

Download   format file 
Drug Similarity  |  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)=129.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -5.21495  SlogP: 2.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568256  Sterimol/B1: 2.05775  Sterimol/B2: 2.56126  Sterimol/B3: 6.70188
  Sterimol/B4: 7.85876  Sterimol/L: 19.2969 
 
 Surface and Volume Properties
  Accessible surface: 661.032  Positive charged surface: 397.74  Negative charged surface: 263.292  Volume: 370.5
  Hydrophobic surface: 549.912  Hydrophilic surface: 111.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.