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


ASINEX-ZINC04851311

 MMsINC code: MMs00381896
Type: Neutral
Formula: C10H12O5S
SMILES:   S(Cc1cc(oc1C)C(O)=O)C(C(O)=O)C
InChI:   InChI=1/C10H12O5S/c1-5-7(3-8(15-5)10(13)14)4-16-6(2)9(11)12/h3,6H,4H2,1-2H3,(H,11,12)(H,13,14)/t6-/m1/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)=31.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.267 g/mol  logS: -2.70773  SlogP: 2.25892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784863  Sterimol/B1: 2.09765  Sterimol/B2: 2.91104  Sterimol/B3: 4.16919
  Sterimol/B4: 6.88299  Sterimol/L: 14.8055 
 
 Surface and Volume Properties
  Accessible surface: 455.23  Positive charged surface: 255.429  Negative charged surface: 199.801  Volume: 211.5
  Hydrophobic surface: 201.222  Hydrophilic surface: 254.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00381897
ASINEX-ZINC04851311