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


ENAMINE-ZINC03544808

 MMsINC code: MMs01500184
Type: Neutral
Formula: C20H21N5OS
SMILES:   S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N5OS/c1-13-7-9-16(10-8-13)18-22-23-20(25(18)21)27-14(2)19(26)24-12-11-15-5-3-4-6-17(15)24/h3-10,14H,11-12,21H2,1-2H3/t14-/m1/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)=101.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -7.14755  SlogP: 3.03719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199554  Sterimol/B1: 2.92445  Sterimol/B2: 4.03082  Sterimol/B3: 4.2454
  Sterimol/B4: 4.45806  Sterimol/L: 21.5735 
 
 Surface and Volume Properties
  Accessible surface: 658.862  Positive charged surface: 385.943  Negative charged surface: 272.918  Volume: 360.25
  Hydrophobic surface: 505.322  Hydrophilic surface: 153.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.