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


PUBCHEM-ZINC00424573

 MMsINC code: MMs02681583
Type: Neutral
Formula: C17H25N5OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCN(CC1)CCC
InChI:   InChI=1/C17H25N5OS/c1-2-7-20-10-12-21(13-11-20)8-4-9-22-16(23)14-5-3-6-18-15(14)19-17(22)24/h3,5-6H,2,4,7-13H2,1H3,(H,18,19,24)

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)=52.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.487 g/mol  logS: -2.79536  SlogP: 1.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483908  Sterimol/B1: 2.57101  Sterimol/B2: 3.59754  Sterimol/B3: 4.03465
  Sterimol/B4: 7.47063  Sterimol/L: 18.7851 
 
 Surface and Volume Properties
  Accessible surface: 621.728  Positive charged surface: 456.816  Negative charged surface: 164.912  Volume: 337.375
  Hydrophobic surface: 449.251  Hydrophilic surface: 172.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02681584
PUBCHEM-ZINC00424573