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


ENAMINE-ZINC02623559

 MMsINC code: MMs01257052
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1Cc1ccccc1)C(N(C)C)CC
InChI:   InChI=1/C21H27N5O2S/c1-4-18(25(2)3)20-23-24-21(26(20)14-16-9-6-5-7-10-16)29-15-19(27)22-13-17-11-8-12-28-17/h5-12,18H,4,13-15H2,1-3H3,(H,22,27)/t18-/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)=78.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -5.19272  SlogP: 3.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715629  Sterimol/B1: 2.36756  Sterimol/B2: 2.72887  Sterimol/B3: 5.62244
  Sterimol/B4: 9.36046  Sterimol/L: 18.7756 
 
 Surface and Volume Properties
  Accessible surface: 700.354  Positive charged surface: 448.552  Negative charged surface: 251.802  Volume: 404.625
  Hydrophobic surface: 554.163  Hydrophilic surface: 146.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01257053
ENAMINE-ZINC02623559