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


CHEMBLOCK-ZINC03656498

 MMsINC code: MMs00539389
Type: Neutral
Formula: C15H15N5O2S
SMILES:   S(C(C(O)=O)C)c1nc2c(ncnc2N)n1Cc1ccccc1
InChI:   InChI=1/C15H15N5O2S/c1-9(14(21)22)23-15-19-11-12(16)17-8-18-13(11)20(15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,21,22)(H2,16,17,18)/t9-/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)=53.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.384 g/mol  logS: -5.11218  SlogP: 2.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118221  Sterimol/B1: 3.12308  Sterimol/B2: 3.99294  Sterimol/B3: 5.16346
  Sterimol/B4: 6.41591  Sterimol/L: 13.2601 
 
 Surface and Volume Properties
  Accessible surface: 540.076  Positive charged surface: 353.051  Negative charged surface: 187.025  Volume: 293.875
  Hydrophobic surface: 269.67  Hydrophilic surface: 270.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00539390
CHEMBLOCK-ZINC03656498