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


PUBCHEM-ZINC06050176

 MMsINC code: MMs03514793
Type: Neutral
Formula: C11H15N3OS
SMILES:   S\C(=N/CC)\NNC(=C)c1ccc(O)cc1
InChI:   InChI=1/C11H15N3OS/c1-3-12-11(16)14-13-8(2)9-4-6-10(15)7-5-9/h4-7,13,15H,2-3H2,1H3,(H2,12,14,16)

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)=66.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -2.89453  SlogP: 1.7628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209489  Sterimol/B1: 2.3855  Sterimol/B2: 2.49912  Sterimol/B3: 3.60459
  Sterimol/B4: 6.53095  Sterimol/L: 14.2207 
 
 Surface and Volume Properties
  Accessible surface: 477.27  Positive charged surface: 274.537  Negative charged surface: 202.732  Volume: 230.125
  Hydrophobic surface: 290.832  Hydrophilic surface: 186.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.