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


NCID-ZINC01658792

 MMsINC code: MMs02296598
Type: Neutral
Formula: C16H17N5OS2
SMILES:   S1c2nc(SC)nc(NC(C)C)c2C(O)n2c3c(nc12)cccc3
InChI:   InChI=1/C16H17N5OS2/c1-8(2)17-12-11-13(20-15(19-12)23-3)24-16-18-9-6-4-5-7-10(9)21(16)14(11)22/h4-8,14,22H,1-3H3,(H,17,19,20)/t14-/m0/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)=18.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -5.94987  SlogP: 3.4678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589813  Sterimol/B1: 2.1163  Sterimol/B2: 2.62777  Sterimol/B3: 4.21444
  Sterimol/B4: 9.99741  Sterimol/L: 15.0904 
 
 Surface and Volume Properties
  Accessible surface: 574.316  Positive charged surface: 321.223  Negative charged surface: 253.093  Volume: 319.375
  Hydrophobic surface: 407.28  Hydrophilic surface: 167.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.