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


CHEMBRIDGE-ZINC02703215

 MMsINC code: MMs00713608
Type: Tautomer
Formula: C14H23N3S
SMILES:   S=C(Nc1ccccc1)NCCCN(CC)CC
InChI:   InChI=1/C14H23N3S/c1-3-17(4-2)12-8-11-15-14(18)16-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H2,15,16,18)

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)=65.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.425 g/mol  logS: -3.39891  SlogP: 2.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523126  Sterimol/B1: 2.44584  Sterimol/B2: 3.7852  Sterimol/B3: 3.92649
  Sterimol/B4: 6.18307  Sterimol/L: 17.3634 
 
 Surface and Volume Properties
  Accessible surface: 554.205  Positive charged surface: 375.933  Negative charged surface: 178.271  Volume: 280
  Hydrophobic surface: 416.543  Hydrophilic surface: 137.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs00713607
CHEMBRIDGE-ZINC02703215