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


PUBCHEM-ZINC06521195

 MMsINC code: MMs03779598
Type: Neutral
Formula: C9H13N3O3S
SMILES:   S1CC(OC1CO)N1C=C(C)C(=NC1=O)N
InChI:   InChI=1/C9H13N3O3S/c1-5-2-12(9(14)11-8(5)10)6-4-16-7(3-13)15-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7+/m0/s1

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)=28.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -1.36705  SlogP: 0.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601506  Sterimol/B1: 2.14761  Sterimol/B2: 2.83701  Sterimol/B3: 3.18229
  Sterimol/B4: 6.83643  Sterimol/L: 12.8018 
 
 Surface and Volume Properties
  Accessible surface: 430.043  Positive charged surface: 286.787  Negative charged surface: 143.256  Volume: 209.25
  Hydrophobic surface: 217.775  Hydrophilic surface: 212.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.