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


CHEMBLOCK-ZINC04558048

 MMsINC code: MMs00556750
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CC(OC(C1)C)C
InChI:   InChI=1/C16H18N2O3S/c1-10-8-18(9-11(2)21-10)16-17-15(20)14(22-16)7-12-4-3-5-13(19)6-12/h3-7,10-11,19H,8-9H2,1-2H3/b14-7+/t10-,11+

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)=79.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -3.66339  SlogP: 2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331886  Sterimol/B1: 2.35761  Sterimol/B2: 3.13855  Sterimol/B3: 3.27215
  Sterimol/B4: 7.14883  Sterimol/L: 16.9025 
 
 Surface and Volume Properties
  Accessible surface: 558.758  Positive charged surface: 359.89  Negative charged surface: 198.869  Volume: 292.75
  Hydrophobic surface: 363.625  Hydrophilic surface: 195.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.