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


ENAMINE-ZINC03495797

 MMsINC code: MMs01473814
Type: Neutral
Formula: C19H17N5O2S2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(cc1)C(=O)N(C)C)cccc2
InChI:   InChI=1/C19H17N5O2S2/c1-23(2)17(26)12-7-9-13(10-8-12)20-16(25)11-27-18-21-22-19-24(18)14-5-3-4-6-15(14)28-19/h3-10H,11H2,1-2H3,(H,20,25)

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)=125.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.51 g/mol  logS: -6.56675  SlogP: 3.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208439  Sterimol/B1: 3.33927  Sterimol/B2: 3.36094  Sterimol/B3: 3.76167
  Sterimol/B4: 6.55401  Sterimol/L: 20.8573 
 
 Surface and Volume Properties
  Accessible surface: 663.226  Positive charged surface: 377.175  Negative charged surface: 286.051  Volume: 362.875
  Hydrophobic surface: 492.676  Hydrophilic surface: 170.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.