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


NCID-ZINC01689447

 MMsINC code: MMs02321946
Type: Neutral
Formula: C10H15N5S
SMILES:   S=C1NC(=Nc2n(cnc12)CCCCC)N
InChI:   InChI=1/C10H15N5S/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16)

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)=2.98771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -3.91377  SlogP: 1.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544408  Sterimol/B1: 3.25857  Sterimol/B2: 3.44142  Sterimol/B3: 3.85112
  Sterimol/B4: 5.77775  Sterimol/L: 14.9083 
 
 Surface and Volume Properties
  Accessible surface: 467.748  Positive charged surface: 321.432  Negative charged surface: 146.316  Volume: 224.375
  Hydrophobic surface: 242.409  Hydrophilic surface: 225.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.