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


PUBCHEM-ZINC05846533

 MMsINC code: MMs03413969
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(c1cc(OC)ccc1)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C15H19N3O2S/c1-4-10(2)20-14-9-13(16)17-15(18-14)21-12-7-5-6-11(8-12)19-3/h5-10H,4H2,1-3H3,(H2,16,17,18)/t10-/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)=23.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -5.03509  SlogP: 3.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107861  Sterimol/B1: 2.18419  Sterimol/B2: 2.36704  Sterimol/B3: 6.1157
  Sterimol/B4: 6.21746  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 572.831  Positive charged surface: 394.001  Negative charged surface: 178.83  Volume: 293.625
  Hydrophobic surface: 392.759  Hydrophilic surface: 180.072
 
 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.