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


PUBCHEM-ZINC03042343

 MMsINC code: MMs02984901
Type: Neutral
Formula: C21H30N4O2S
SMILES:   S=C(NCC(=O)NC1CCC(CC1)C)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C21H30N4O2S/c1-14-5-7-17(8-6-14)23-19(26)10-22-21(28)24-11-15-9-16(13-24)18-3-2-4-20(27)25(18)12-15/h2-4,14-17H,5-13H2,1H3,(H,22,28)(H,23,26)/t14-,15-,16+,17-/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)=73.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -4.73572  SlogP: 1.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813805  Sterimol/B1: 3.32307  Sterimol/B2: 4.48626  Sterimol/B3: 5.38499
  Sterimol/B4: 5.92721  Sterimol/L: 18.1304 
 
 Surface and Volume Properties
  Accessible surface: 652.365  Positive charged surface: 466.408  Negative charged surface: 185.957  Volume: 386.625
  Hydrophobic surface: 501.718  Hydrophilic surface: 150.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.