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


APOLLO-ZINC00151316

 MMsINC code: MMs00043609
Type: Neutral
Formula: C10H11N3S2
SMILES:   s1c(nnc1SCc1cc(ccc1)C)N
InChI:   InChI=1/C10H11N3S2/c1-7-3-2-4-8(5-7)6-14-10-13-12-9(11)15-10/h2-5H,6H2,1H3,(H2,11,12)

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)=23.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -4.90893  SlogP: 2.98742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295808  Sterimol/B1: 2.33542  Sterimol/B2: 2.85399  Sterimol/B3: 3.61632
  Sterimol/B4: 6.06556  Sterimol/L: 15.1754 
 
 Surface and Volume Properties
  Accessible surface: 453.801  Positive charged surface: 236.545  Negative charged surface: 217.256  Volume: 214.375
  Hydrophobic surface: 287.774  Hydrophilic surface: 166.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.