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


CHEMDIV-ZINC02313131

 MMsINC code: MMs00873707
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCO)C)-c1ccccc1
InChI:   InChI=1/C16H17N3O2S/c1-11-13-10-14(15(21)17-8-5-9-20)22-16(13)19(18-11)12-6-3-2-4-7-12/h2-4,6-7,10,20H,5,8-9H2,1H3,(H,17,21)

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)=73.6087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.41539  SlogP: 2.50762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019255  Sterimol/B1: 2.01806  Sterimol/B2: 2.63129  Sterimol/B3: 2.91923
  Sterimol/B4: 9.81639  Sterimol/L: 17.3791 
 
 Surface and Volume Properties
  Accessible surface: 574.848  Positive charged surface: 335.15  Negative charged surface: 234.021  Volume: 295.25
  Hydrophobic surface: 464.037  Hydrophilic surface: 110.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.