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


IBS-ZINC06719542

 MMsINC code: MMs01966665
Type: Neutral
Formula: C18H17N5OS2
SMILES:   s1cccc1C1n2nc(SC)nc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C18H17N5OS2/c1-11-14(16(24)20-12-7-4-3-5-8-12)15(13-9-6-10-26-13)23-17(19-11)21-18(22-23)25-2/h3-10,15H,1-2H3,(H,20,24)(H,19,21,22)/t15-/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)=68.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -6.20689  SlogP: 4.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933973  Sterimol/B1: 2.19858  Sterimol/B2: 3.34904  Sterimol/B3: 4.7975
  Sterimol/B4: 9.11503  Sterimol/L: 18.4749 
 
 Surface and Volume Properties
  Accessible surface: 617.948  Positive charged surface: 316.401  Negative charged surface: 301.547  Volume: 345.875
  Hydrophobic surface: 481.684  Hydrophilic surface: 136.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.