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


ENAMINE-ZINC06601098

 MMsINC code: MMs01682901
Type: Neutral
Formula: C17H17N5O2S
SMILES:   s1c2c(nc1NC(=O)CN1C=Nc3c(cccc3)C1=O)CCN(C2)C
InChI:   InChI=1/C17H17N5O2S/c1-21-7-6-13-14(8-21)25-17(19-13)20-15(23)9-22-10-18-12-5-3-2-4-11(12)16(22)24/h2-5,10H,6-9H2,1H3,(H,19,20,23)

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)=59.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.422 g/mol  logS: -3.8107  SlogP: 2.15167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441093  Sterimol/B1: 2.44763  Sterimol/B2: 3.8019  Sterimol/B3: 3.92306
  Sterimol/B4: 6.61456  Sterimol/L: 18.5105 
 
 Surface and Volume Properties
  Accessible surface: 593.517  Positive charged surface: 418.304  Negative charged surface: 175.214  Volume: 317.875
  Hydrophobic surface: 446.85  Hydrophilic surface: 146.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01682902
ENAMINE-ZINC06601098