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


ASINEX-ZINC01798487

 MMsINC code: MMs00257774
Type: Neutral
Formula: C10H15NO2S
SMILES:   s1cccc1C(OCCCN(C)C)=O
InChI:   InChI=1/C10H15NO2S/c1-11(2)6-4-7-13-10(12)9-5-3-8-14-9/h3,5,8H,4,6-7H2,1-2H3

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)=29.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -1.67294  SlogP: 1.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274929  Sterimol/B1: 2.33371  Sterimol/B2: 2.47146  Sterimol/B3: 3.34935
  Sterimol/B4: 5.07957  Sterimol/L: 15.6416 
 
 Surface and Volume Properties
  Accessible surface: 451.578  Positive charged surface: 307.318  Negative charged surface: 144.26  Volume: 210.125
  Hydrophobic surface: 407.38  Hydrophilic surface: 44.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00257775
ASINEX-ZINC01798487