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


ENAMINE-ZINC04804355

 MMsINC code: MMs01551942
Type: Neutral
Formula: C15H18BrN3OS
SMILES:   Brc1ccc(cc1)C(NC(=O)CSc1nccn1C)CC
InChI:   InChI=1/C15H18BrN3OS/c1-3-13(11-4-6-12(16)7-5-11)18-14(20)10-21-15-17-8-9-19(15)2/h4-9,13H,3,10H2,1-2H3,(H,18,20)/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)=47.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.299 g/mol  logS: -5.06609  SlogP: 3.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056559  Sterimol/B1: 2.19572  Sterimol/B2: 2.40993  Sterimol/B3: 4.56273
  Sterimol/B4: 8.00905  Sterimol/L: 17.8991 
 
 Surface and Volume Properties
  Accessible surface: 595.718  Positive charged surface: 351.703  Negative charged surface: 244.014  Volume: 315
  Hydrophobic surface: 482.96  Hydrophilic surface: 112.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.