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


PUBCHEM-ZINC05926843

 MMsINC code: MMs03447154
Type: Ionized
Formula: C18H25FN5O3S+
SMILES:   S(=O)(=O)(NC(Cc1nc[nH]c1)C(=O)N1CC[NH+](CC1)CC)c1ccc(F)cc1
InChI:   InChI=1/C18H24FN5O3S/c1-2-23-7-9-24(10-8-23)18(25)17(11-15-12-20-13-21-15)22-28(26,27)16-5-3-14(19)4-6-16/h3-6,12-13,17,22H,2,7-11H2,1H3,(H,20,21)/p+1/t17-/m0/s1

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)=45.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.52048  SlogP: -0.81463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170188  Sterimol/B1: 3.31859  Sterimol/B2: 3.86458  Sterimol/B3: 4.98758
  Sterimol/B4: 8.71654  Sterimol/L: 14.8099 
 
 Surface and Volume Properties
  Accessible surface: 614.826  Positive charged surface: 415.241  Negative charged surface: 199.584  Volume: 373.25
  Hydrophobic surface: 436.499  Hydrophilic surface: 178.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03447153
PUBCHEM-ZINC05926843