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


ENAMINE-ZINC06652722

 MMsINC code: MMs01693180
Type: Neutral
Formula: C18H17N5O2S
SMILES:   s1cc(nc1-c1ccc(cc1)C)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H17N5O2S/c1-11-4-6-12(7-5-11)16-20-13(9-26-16)8-23-10-19-15-14(23)17(24)22(3)18(25)21(15)2/h4-7,9-10H,8H2,1-3H3

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)=25.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.433 g/mol  logS: -4.63836  SlogP: 3.27152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131138  Sterimol/B1: 3.10093  Sterimol/B2: 3.75688  Sterimol/B3: 4.86997
  Sterimol/B4: 8.56647  Sterimol/L: 14.4138 
 
 Surface and Volume Properties
  Accessible surface: 588.663  Positive charged surface: 385.671  Negative charged surface: 202.992  Volume: 333.75
  Hydrophobic surface: 487.331  Hydrophilic surface: 101.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.