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


OTAVA-ZINC05016673

 MMsINC code: MMs02587460
Type: Neutral
Formula: C11H11N3O4S2
SMILES:   S1C(CC(=O)Nc2sccc2C(OC)=O)C(=O)NC1=N
InChI:   InChI=1/C11H11N3O4S2/c1-18-10(17)5-2-3-19-9(5)13-7(15)4-6-8(16)14-11(12)20-6/h2-3,6H,4H2,1H3,(H,13,15)(H2,12,14,16)/t6-/m1/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)=20.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.358 g/mol  logS: -3.77295  SlogP: 1.02967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476039  Sterimol/B1: 2.00059  Sterimol/B2: 3.53133  Sterimol/B3: 3.97768
  Sterimol/B4: 7.75087  Sterimol/L: 15.7987 
 
 Surface and Volume Properties
  Accessible surface: 509.429  Positive charged surface: 289.069  Negative charged surface: 220.36  Volume: 252
  Hydrophobic surface: 271.754  Hydrophilic surface: 237.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.