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


OTAVA-ZINC05482924

 MMsINC code: MMs02597572
Type: Neutral
Formula: C13H13N5O2S
SMILES:   S(CCCN1C(=O)c2c(cccc2)C1=O)c1nc([nH]n1)N
InChI:   InChI=1/C13H13N5O2S/c14-12-15-13(17-16-12)21-7-3-6-18-10(19)8-4-1-2-5-9(8)11(18)20/h1-2,4-5H,3,6-7H2,(H3,14,15,16,17)

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)=24.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.346 g/mol  logS: -4.4751  SlogP: 1.1653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312914  Sterimol/B1: 2.83722  Sterimol/B2: 3.3058  Sterimol/B3: 3.7346
  Sterimol/B4: 4.68969  Sterimol/L: 18.7375 
 
 Surface and Volume Properties
  Accessible surface: 538.722  Positive charged surface: 317.919  Negative charged surface: 220.803  Volume: 264.875
  Hydrophobic surface: 257.846  Hydrophilic surface: 280.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.