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


IFLAB-ZINC03027847

 MMsINC code: MMs02004918
Type: Neutral
Formula: C17H22FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CC1)c1cc(C)c(F)cc1
InChI:   InChI=1/C17H22FN3O5S/c1-11-9-13(5-6-14(11)18)27(24,25)21-7-2-8-26-15(21)10-19-16(22)17(23)20-12-3-4-12/h5-6,9,12,15H,2-4,7-8,10H2,1H3,(H,19,22)(H,20,23)/t15-/m0/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)=100.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.02539  SlogP: 0.26602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137255  Sterimol/B1: 2.47296  Sterimol/B2: 2.64975  Sterimol/B3: 5.94488
  Sterimol/B4: 10.0033  Sterimol/L: 16.4681 
 
 Surface and Volume Properties
  Accessible surface: 630.532  Positive charged surface: 401.189  Negative charged surface: 229.343  Volume: 346
  Hydrophobic surface: 474.483  Hydrophilic surface: 156.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.