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


IBS-ZINC06760025

 MMsINC code: MMs01970431
Type: Neutral
Formula: C17H25N3O2S2
SMILES:   s1c2c(nc(SC(C)C)nc2NCCCO)c2c1CC(OC2)(C)C
InChI:   InChI=1/C17H25N3O2S2/c1-10(2)23-16-19-13-11-9-22-17(3,4)8-12(11)24-14(13)15(20-16)18-6-5-7-21/h10,21H,5-9H2,1-4H3,(H,18,19,20)

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)=45.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -5.24889  SlogP: 4.10377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039943  Sterimol/B1: 2.18897  Sterimol/B2: 2.5043  Sterimol/B3: 3.93312
  Sterimol/B4: 9.9584  Sterimol/L: 17.0365 
 
 Surface and Volume Properties
  Accessible surface: 621.084  Positive charged surface: 429.44  Negative charged surface: 191.643  Volume: 346.625
  Hydrophobic surface: 397.983  Hydrophilic surface: 223.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.