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


CHEMDIV-ZINC06771502

 MMsINC code: MMs01019289
Type: Neutral
Formula: C16H19FN4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(F)c(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C16H19FN4O3S/c1-11-2-3-13(8-14(11)17)20-16(22)12-4-6-21(7-5-12)25(23,24)15-9-18-10-19-15/h2-3,8-10,12H,4-7H2,1H3,(H,18,19)(H,20,22)

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)=70.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -2.97466  SlogP: 1.89662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414619  Sterimol/B1: 3.74892  Sterimol/B2: 3.82971  Sterimol/B3: 3.88125
  Sterimol/B4: 3.96197  Sterimol/L: 19.3766 
 
 Surface and Volume Properties
  Accessible surface: 597.719  Positive charged surface: 382.123  Negative charged surface: 215.596  Volume: 318.75
  Hydrophobic surface: 446.826  Hydrophilic surface: 150.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.