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


ENAMINE-ZINC05017346

 MMsINC code: MMs01575157
Type: Neutral
Formula: C13H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(CCC)C)[nH]n1
InChI:   InChI=1/C13H18N4OS2/c1-3-5-9(2)14-11(18)8-20-13-15-12(16-17-13)10-6-4-7-19-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,14,18)(H,15,16,17)/t9-/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)=36.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.446 g/mol  logS: -5.45871  SlogP: 2.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525311  Sterimol/B1: 2.43147  Sterimol/B2: 2.54514  Sterimol/B3: 5.02127
  Sterimol/B4: 7.41292  Sterimol/L: 17.0649 
 
 Surface and Volume Properties
  Accessible surface: 583.101  Positive charged surface: 347.046  Negative charged surface: 236.055  Volume: 290.875
  Hydrophobic surface: 382.347  Hydrophilic surface: 200.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.