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


PUBCHEM-ZINC05041576

 MMsINC code: MMs03191755
Type: Neutral
Formula: C17H21N5O3S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C17H21N5O3S2/c1-12-10-22(11-13(2)25-12)17(26)20-14-4-6-15(7-5-14)27(23,24)21-16-18-8-3-9-19-16/h3-9,12-13H,10-11H2,1-2H3,(H,20,26)(H,18,19,21)/t12-,13-/m0/s1

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)=51.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.519 g/mol  logS: -4.88812  SlogP: 2.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140026  Sterimol/B1: 4.27566  Sterimol/B2: 4.40631  Sterimol/B3: 5.03643
  Sterimol/B4: 5.56574  Sterimol/L: 14.3997 
 
 Surface and Volume Properties
  Accessible surface: 620.553  Positive charged surface: 375.691  Negative charged surface: 244.862  Volume: 357.625
  Hydrophobic surface: 377.535  Hydrophilic surface: 243.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.