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


CHEMBRIDGE-ZINC02880445

 MMsINC code: MMs00733494
Type: Ionized
Formula: C14H24NOS+
SMILES:   S(CCCC[NH+](CC)CC)c1ccc(O)cc1
InChI:   InChI=1/C14H23NOS/c1-3-15(4-2)11-5-6-12-17-14-9-7-13(16)8-10-14/h7-10,16H,3-6,11-12H2,1-2H3/p+1

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)=27.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.418 g/mol  logS: -2.97579  SlogP: 2.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543104  Sterimol/B1: 2.16527  Sterimol/B2: 2.48851  Sterimol/B3: 4.81129
  Sterimol/B4: 6.73146  Sterimol/L: 16.4573 
 
 Surface and Volume Properties
  Accessible surface: 549.614  Positive charged surface: 383.863  Negative charged surface: 165.751  Volume: 278.25
  Hydrophobic surface: 408.556  Hydrophilic surface: 141.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00733493
CHEMBRIDGE-ZINC02880445