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


PUBCHEM-ZINC05061344

 MMsINC code: MMs03195308
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C17H21N3O2S/c1-15-4-6-17(7-5-15)23(21,22)20-11-9-19(10-12-20)14-16-3-2-8-18-13-16/h2-8,13H,9-12,14H2,1H3

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)=73.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -2.32885  SlogP: 2.16292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924739  Sterimol/B1: 2.98426  Sterimol/B2: 3.07411  Sterimol/B3: 5.30957
  Sterimol/B4: 6.35814  Sterimol/L: 16.7985 
 
 Surface and Volume Properties
  Accessible surface: 573.553  Positive charged surface: 380.584  Negative charged surface: 192.969  Volume: 313.875
  Hydrophobic surface: 495.829  Hydrophilic surface: 77.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03195309
PUBCHEM-ZINC05061344