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


ENAMINE-ZINC03518471

 MMsINC code: MMs01487551
Type: Neutral
Formula: C20H26N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCC1)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C20H26N4O3S/c1-3-13(2)24-18(26)15-10-6-7-11-16(15)22-20(24)28-12-17(25)23-19(27)21-14-8-4-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H2,21,23,25,27)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=40.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -5.34651  SlogP: 3.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438729  Sterimol/B1: 2.34321  Sterimol/B2: 2.73292  Sterimol/B3: 6.08364
  Sterimol/B4: 9.31918  Sterimol/L: 19.0123 
 
 Surface and Volume Properties
  Accessible surface: 687.678  Positive charged surface: 456.976  Negative charged surface: 230.702  Volume: 380.25
  Hydrophobic surface: 515.049  Hydrophilic surface: 172.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.