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


ENAMINE-ZINC03346928

 MMsINC code: MMs01386962
Type: Tautomer
Formula: C21H24N4O3S
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)c1occc1)C
InChI:   InChI=1/C21H24N4O3S/c1-13-4-5-14-16(11-13)29-20-18(14)19(26)22-17(23-20)12-24-6-8-25(9-7-24)21(27)15-3-2-10-28-15/h2-3,10,13H,4-9,11-12H2,1H3,(H,22,23,26)/t13-/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)=106.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.39327  SlogP: 2.69724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397754  Sterimol/B1: 3.51823  Sterimol/B2: 3.62075  Sterimol/B3: 3.63842
  Sterimol/B4: 7.38272  Sterimol/L: 18.8968 
 
 Surface and Volume Properties
  Accessible surface: 667.644  Positive charged surface: 454.255  Negative charged surface: 213.389  Volume: 377.125
  Hydrophobic surface: 537.879  Hydrophilic surface: 129.765
 
 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:  
   
Parent related molecule:


MMs01386961
ENAMINE-ZINC03346928