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


ASINEX-ZINC00571829

 MMsINC code: MMs00139988
Type: Neutral
Formula: C17H18N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C17H18N2O3S/c1-22-11-6-4-5-10(9-11)16(21)19-17-14(15(18)20)12-7-2-3-8-13(12)23-17/h4-6,9H,2-3,7-8H2,1H3,(H2,18,20)(H,19,21)

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)=74.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -4.71119  SlogP: 2.98664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193096  Sterimol/B1: 2.95828  Sterimol/B2: 3.17895  Sterimol/B3: 3.2725
  Sterimol/B4: 6.42183  Sterimol/L: 17.8212 
 
 Surface and Volume Properties
  Accessible surface: 570.019  Positive charged surface: 379.909  Negative charged surface: 190.11  Volume: 303.5
  Hydrophobic surface: 436.233  Hydrophilic surface: 133.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.