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


ASINEX-ZINC00335718

 MMsINC code: MMs00120316
Type: Neutral
Formula: C11H10O2S
SMILES:   s1cc(c2cc(ccc12)C)CC(O)=O
InChI:   InChI=1/C11H10O2S/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)

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)=34.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.265 g/mol  logS: -3.3901  SlogP: 2.83679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785916  Sterimol/B1: 2.14906  Sterimol/B2: 2.70225  Sterimol/B3: 3.51425
  Sterimol/B4: 7.14705  Sterimol/L: 10.8145 
 
 Surface and Volume Properties
  Accessible surface: 399.302  Positive charged surface: 207.094  Negative charged surface: 188.422  Volume: 190.25
  Hydrophobic surface: 308.013  Hydrophilic surface: 91.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00120317
ASINEX-ZINC00335718