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


CHEMBRIDGE-ZINC00095745

 MMsINC code: MMs00587587
Type: Neutral
Formula: C7H9N3S2
SMILES:   s1c(ccc1\C=N/NC(=S)N)C
InChI:   InChI=1/C7H9N3S2/c1-5-2-3-6(12-5)4-9-10-7(8)11/h2-4H,1H3,(H3,8,10,11)/b9-4-

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)=34.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.69102  SlogP: 1.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200976  Sterimol/B1: 2.15756  Sterimol/B2: 3.08954  Sterimol/B3: 3.436
  Sterimol/B4: 5.92631  Sterimol/L: 12.0586 
 
 Surface and Volume Properties
  Accessible surface: 389.236  Positive charged surface: 205.05  Negative charged surface: 184.186  Volume: 177.125
  Hydrophobic surface: 208.126  Hydrophilic surface: 181.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.