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


ENAMINE-ZINC03530151

 MMsINC code: MMs01493300
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(C(C)C)C
InChI:   InChI=1/C17H20N2O3S/c1-11(2)12(3)18-16(20)10-19-14-8-4-6-13-7-5-9-15(17(13)14)23(19,21)22/h4-9,11-12H,10H2,1-3H3,(H,18,20)/t12-/m0/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)=85.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.58521  SlogP: 2.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724987  Sterimol/B1: 2.27737  Sterimol/B2: 4.31406  Sterimol/B3: 4.86803
  Sterimol/B4: 5.40908  Sterimol/L: 16.1379 
 
 Surface and Volume Properties
  Accessible surface: 558.971  Positive charged surface: 312.101  Negative charged surface: 235.237  Volume: 307.75
  Hydrophobic surface: 406.224  Hydrophilic surface: 152.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.