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


ENAMINE-ZINC05015572

 MMsINC code: MMs01574611
Type: Neutral
Formula: C16H21BrN4O2S
SMILES:   Brc1ccc(cc1)C(NC(=O)CSC1=NNC(=O)N1CCC)CC
InChI:   InChI=1/C16H21BrN4O2S/c1-3-9-21-15(23)19-20-16(21)24-10-14(22)18-13(4-2)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,23)/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)=43.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.34 g/mol  logS: -5.37784  SlogP: 3.5513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760869  Sterimol/B1: 2.63226  Sterimol/B2: 2.852  Sterimol/B3: 5.77598
  Sterimol/B4: 7.05241  Sterimol/L: 19.0078 
 
 Surface and Volume Properties
  Accessible surface: 648.374  Positive charged surface: 358.035  Negative charged surface: 290.339  Volume: 350.625
  Hydrophobic surface: 448.918  Hydrophilic surface: 199.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.