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


ENAMINE-ZINC04806964

 MMsINC code: MMs01552245
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(C)C
InChI:   InChI=1/C15H16N2O3S/c1-10(2)16-14(18)9-17-12-7-3-5-11-6-4-8-13(15(11)12)21(17,19)20/h3-8,10H,9H2,1-2H3,(H,16,18)

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)=70.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.18167  SlogP: 1.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699224  Sterimol/B1: 2.8892  Sterimol/B2: 3.87131  Sterimol/B3: 4.08526
  Sterimol/B4: 5.76235  Sterimol/L: 15.1329 
 
 Surface and Volume Properties
  Accessible surface: 510.015  Positive charged surface: 282.611  Negative charged surface: 217.993  Volume: 273.25
  Hydrophobic surface: 366.221  Hydrophilic surface: 143.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.