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


ENAMINE-ZINC03347730

 MMsINC code: MMs01387442
Type: Neutral
Formula: C18H24N4O4S3
SMILES:   s1cccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1CC1OCCC1
InChI:   InChI=1/C18H24N4O4S3/c1-21(13-6-9-29(24,25)12-13)16(23)11-28-18-20-19-17(15-5-3-8-27-15)22(18)10-14-4-2-7-26-14/h3,5,8,13-14H,2,4,6-7,9-12H2,1H3/t13-,14+/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)=81.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.612 g/mol  logS: -5.03212  SlogP: 2.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370516  Sterimol/B1: 3.01184  Sterimol/B2: 3.94256  Sterimol/B3: 4.32301
  Sterimol/B4: 7.45097  Sterimol/L: 19.9644 
 
 Surface and Volume Properties
  Accessible surface: 694.043  Positive charged surface: 424.673  Negative charged surface: 269.371  Volume: 390.5
  Hydrophobic surface: 520.309  Hydrophilic surface: 173.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.