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


ASINEX-ZINC01328897

 MMsINC code: MMs00236432
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1cccc1C(OC(C(=O)NC1CC1)c1ccccc1)=O
InChI:   InChI=1/C16H15NO3S/c18-15(17-12-8-9-12)14(11-5-2-1-3-6-11)20-16(19)13-7-4-10-21-13/h1-7,10,12,14H,8-9H2,(H,17,18)/t14-/m1/s1

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)=62.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.06613  SlogP: 3.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101372  Sterimol/B1: 2.4267  Sterimol/B2: 3.28989  Sterimol/B3: 3.67447
  Sterimol/B4: 9.50707  Sterimol/L: 14.4733 
 
 Surface and Volume Properties
  Accessible surface: 556.434  Positive charged surface: 279.515  Negative charged surface: 276.918  Volume: 282.25
  Hydrophobic surface: 450.379  Hydrophilic surface: 106.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.