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


ENAMINE-ZINC05268516

 MMsINC code: MMs01606147
Type: Neutral
Formula: C17H18N6O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C(=O)N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C17H18N6O2S/c1-10-12-14(24)20-11(2)21-15(12)26-13(10)16(25)22-6-8-23(9-7-22)17-18-4-3-5-19-17/h3-5H,6-9H2,1-2H3,(H,20,21,24)

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)=100.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.437 g/mol  logS: -3.89254  SlogP: 1.60222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828303  Sterimol/B1: 2.6035  Sterimol/B2: 2.63315  Sterimol/B3: 5.47222
  Sterimol/B4: 7.40018  Sterimol/L: 17.5264 
 
 Surface and Volume Properties
  Accessible surface: 599.082  Positive charged surface: 416.435  Negative charged surface: 182.647  Volume: 328.75
  Hydrophobic surface: 455.521  Hydrophilic surface: 143.561
 
 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: no related molecules available.