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


OAKWOOD-ZINC04299331

 MMsINC code: MMs02552990
Type: Ionized
Formula: C9H5O3S-
SMILES:   s1cc(cc1)-c1oc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H6O3S/c10-9(11)8-2-1-7(12-8)6-3-4-13-5-6/h1-5H,(H,10,11)/p-1

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)=25.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -3.41523  SlogP: 1.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.33953e-08  Sterimol/B1: 2.18442  Sterimol/B2: 2.18558  Sterimol/B3: 2.495
  Sterimol/B4: 5.67566  Sterimol/L: 12.3714 
 
 Surface and Volume Properties
  Accessible surface: 361.004  Positive charged surface: 122.358  Negative charged surface: 238.647  Volume: 163.875
  Hydrophobic surface: 260.12  Hydrophilic surface: 100.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02552989
OAKWOOD-ZINC04299331