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


ENAMINE-ZINC03257207

 MMsINC code: MMs01334238
Type: Neutral
Formula: C17H18N5S2+
SMILES:   s1c2ncnc(SCc3[nH+]c4n(c3)C(=CC(=N4)C)C)c2c(C)c1C
InChI:   InChI=1/C17H17N5S2/c1-9-5-10(2)22-6-13(21-17(22)20-9)7-23-15-14-11(3)12(4)24-16(14)19-8-18-15/h5-6,8H,7H2,1-4H3/p+1

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)=9.04346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.498 g/mol  logS: -6.54616  SlogP: 4.44924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902223  Sterimol/B1: 2.16204  Sterimol/B2: 3.60496  Sterimol/B3: 6.64414
  Sterimol/B4: 6.75609  Sterimol/L: 17.9976 
 
 Surface and Volume Properties
  Accessible surface: 613.764  Positive charged surface: 400.932  Negative charged surface: 207.526  Volume: 330.75
  Hydrophobic surface: 445.898  Hydrophilic surface: 167.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01334239
ENAMINE-ZINC03257207