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


CHEMDIV-ZINC02602306

 MMsINC code: MMs00883573
Type: Neutral
Formula: C18H27N3O2S
SMILES:   S(=O)(=O)(NCCCN(CCC)CCC)c1c2ncccc2ccc1
InChI:   InChI=1/C18H27N3O2S/c1-3-13-21(14-4-2)15-7-12-20-24(22,23)17-10-5-8-16-9-6-11-19-18(16)17/h5-6,8-11,20H,3-4,7,12-15H2,1-2H3

Download   format file 
Drug Similarity  |  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)=31.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -2.96902  SlogP: 3.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137172  Sterimol/B1: 2.23709  Sterimol/B2: 2.83326  Sterimol/B3: 6.49255
  Sterimol/B4: 8.21605  Sterimol/L: 15.7007 
 
 Surface and Volume Properties
  Accessible surface: 625.376  Positive charged surface: 408.61  Negative charged surface: 211.843  Volume: 345.875
  Hydrophobic surface: 490.845  Hydrophilic surface: 134.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00883574
CHEMDIV-ZINC02602306