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


CHEMBRIDGE-ZINC04135702

 MMsINC code: MMs00762833
Type: Tautomer
Formula: C15H12N4S2
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C15H12N4S2/c1-10-13(19-7-8-20-15(19)16-10)12-9-21-14(18-12)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)

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)=82.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.421 g/mol  logS: -4.86776  SlogP: 4.59252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417653  Sterimol/B1: 2.17694  Sterimol/B2: 2.73529  Sterimol/B3: 3.91719
  Sterimol/B4: 7.43527  Sterimol/L: 16.7286 
 
 Surface and Volume Properties
  Accessible surface: 522.381  Positive charged surface: 250.048  Negative charged surface: 272.333  Volume: 279.375
  Hydrophobic surface: 448.288  Hydrophilic surface: 74.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00762832
CHEMBRIDGE-ZINC04135702