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


NCID-ZINC05497039

 MMsINC code: MMs02468258
Type: Neutral
Formula: C10H14N4S2
SMILES:   s1ccnc1/C(=N/NC(=S)N1CCCC1)/C
InChI:   InChI=1/C10H14N4S2/c1-8(9-11-4-7-16-9)12-13-10(15)14-5-2-3-6-14/h4,7H,2-3,5-6H2,1H3,(H,13,15)/b12-8-

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)=60.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.382 g/mol  logS: -2.33748  SlogP: 1.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312836  Sterimol/B1: 1.969  Sterimol/B2: 2.61977  Sterimol/B3: 3.18445
  Sterimol/B4: 8.1255  Sterimol/L: 14.3538 
 
 Surface and Volume Properties
  Accessible surface: 467.796  Positive charged surface: 289.961  Negative charged surface: 177.836  Volume: 234
  Hydrophobic surface: 365.588  Hydrophilic surface: 102.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.