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


ANALYTICONDISCOVERY-ZINC08297212

 MMsINC code: MMs00039752
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CC(OCC=C)C3)C2=O)cc1
InChI:   InChI=1/C19H18N2O3S/c1-2-6-24-14-9-17-18(22)20-16-4-3-12(13-5-7-25-11-13)8-15(16)19(23)21(17)10-14/h2-5,7-8,11,14,17H,1,6,9-10H2,(H,20,22)/t14-,17+/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)=109.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.84556  SlogP: 3.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276563  Sterimol/B1: 2.80571  Sterimol/B2: 3.40899  Sterimol/B3: 3.7941
  Sterimol/B4: 6.69492  Sterimol/L: 19.6346 
 
 Surface and Volume Properties
  Accessible surface: 594.015  Positive charged surface: 313.142  Negative charged surface: 280.873  Volume: 327.125
  Hydrophobic surface: 436.704  Hydrophilic surface: 157.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.