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


PUBCHEM-ZINC04952664

 MMsINC code: MMs03185858
Type: Neutral
Formula: C10H12O7S3
SMILES:   S(=O)(=O)(C1S(=O)(=O)CCC1S(O)(=O)=O)c1ccccc1
InChI:   InChI=1/C10H12O7S3/c11-18(12)7-6-9(20(15,16)17)10(18)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)/t9-,10-/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)=42.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.397 g/mol  logS: -1.88863  SlogP: -0.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13342  Sterimol/B1: 3.21914  Sterimol/B2: 3.57654  Sterimol/B3: 4.43423
  Sterimol/B4: 4.80024  Sterimol/L: 12.8429 
 
 Surface and Volume Properties
  Accessible surface: 445.338  Positive charged surface: 217.744  Negative charged surface: 227.594  Volume: 242.875
  Hydrophobic surface: 276.702  Hydrophilic surface: 168.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03185859
PUBCHEM-ZINC04952664