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


ENAMINE-ZINC06842753

 MMsINC code: MMs01703421
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1c2c(nc1C(N(C(=O)CN1C(=O)C3(NC1=O)CCC(CC3)C)C)C)cccc2
InChI:   InChI=1/C21H26N4O3S/c1-13-8-10-21(11-9-13)19(27)25(20(28)23-21)12-17(26)24(3)14(2)18-22-15-6-4-5-7-16(15)29-18/h4-7,13-14H,8-12H2,1-3H3,(H,23,28)/t13-,14-,21+/m0/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)=65.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.69947  SlogP: 3.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683783  Sterimol/B1: 3.51427  Sterimol/B2: 4.07677  Sterimol/B3: 4.37469
  Sterimol/B4: 6.20975  Sterimol/L: 19.3596 
 
 Surface and Volume Properties
  Accessible surface: 673.266  Positive charged surface: 427.52  Negative charged surface: 245.747  Volume: 386.625
  Hydrophobic surface: 504.351  Hydrophilic surface: 168.915
 
 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: no related molecules available.