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


CHEMDIV-ZINC04929895

 MMsINC code: MMs00969570
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)CC)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-2-13-4-3-5-15(10-13)20-17(22)14-6-8-21(9-7-14)25(23,24)16-11-18-12-19-16/h3-5,10-12,14H,2,6-9H2,1H3,(H,18,19)(H,20,22)

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)=73.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.50835  SlogP: 2.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400851  Sterimol/B1: 2.13048  Sterimol/B2: 3.62225  Sterimol/B3: 3.9241
  Sterimol/B4: 6.1907  Sterimol/L: 19.3301 
 
 Surface and Volume Properties
  Accessible surface: 617.945  Positive charged surface: 413.839  Negative charged surface: 204.105  Volume: 331.75
  Hydrophobic surface: 442.577  Hydrophilic surface: 175.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.