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


APOLLO-ZINC00165081

 MMsINC code: MMs00047629
Type: Neutral
Formula: C10H9N3S2
SMILES:   s1nnc(c1)-c1ccc(cc1)CC(=S)N
InChI:   InChI=1/C10H9N3S2/c11-10(14)5-7-1-3-8(4-2-7)9-6-15-13-12-9/h1-4,6H,5H2,(H2,11,14)

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)=64.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.335 g/mol  logS: -3.84131  SlogP: 2.03367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534106  Sterimol/B1: 2.38251  Sterimol/B2: 2.47991  Sterimol/B3: 4.69117
  Sterimol/B4: 4.83068  Sterimol/L: 14.2467 
 
 Surface and Volume Properties
  Accessible surface: 418.325  Positive charged surface: 239.43  Negative charged surface: 178.895  Volume: 205.75
  Hydrophobic surface: 252.898  Hydrophilic surface: 165.427
 
 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.