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


CHEMBLOCK-ZINC04694650

 MMsINC code: MMs00570329
Type: Neutral
Formula: C18H15N5O2S
SMILES:   S=C1NN=C(N1CCc1c2c([nH]c1C(O)=O)cccc2)c1ccncc1
InChI:   InChI=1/C18H15N5O2S/c24-17(25)15-13(12-3-1-2-4-14(12)20-15)7-10-23-16(21-22-18(23)26)11-5-8-19-9-6-11/h1-6,8-9,20H,7,10H2,(H,22,26)(H,24,25)

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)=101.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.417 g/mol  logS: -4.04592  SlogP: 2.35547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240895  Sterimol/B1: 2.48183  Sterimol/B2: 2.6674  Sterimol/B3: 2.99406
  Sterimol/B4: 9.66713  Sterimol/L: 13.4551 
 
 Surface and Volume Properties
  Accessible surface: 543.685  Positive charged surface: 315.968  Negative charged surface: 223.682  Volume: 322
  Hydrophobic surface: 298.363  Hydrophilic surface: 245.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00570330
CHEMBLOCK-ZINC04694650