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


ASINEX-ZINC00082606

 MMsINC code: MMs00071484
Type: Neutral
Formula: C9H11NO2S2
SMILES:   S1CC(NC1c1sccc1C)C(O)=O
InChI:   InChI=1/C9H11NO2S2/c1-5-2-3-13-7(5)8-10-6(4-14-8)9(11)12/h2-3,6,8,10H,4H2,1H3,(H,11,12)/t6-,8+/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)=36.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -2.10981  SlogP: 1.94022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995669  Sterimol/B1: 2.08027  Sterimol/B2: 2.54325  Sterimol/B3: 4.46028
  Sterimol/B4: 5.97781  Sterimol/L: 12.7562 
 
 Surface and Volume Properties
  Accessible surface: 410.4  Positive charged surface: 217.719  Negative charged surface: 192.681  Volume: 199.125
  Hydrophobic surface: 262.584  Hydrophilic surface: 147.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00071485
ASINEX-ZINC00082606