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


CHEMBLOCK-ZINC02190750

 MMsINC code: MMs00530157
Type: Neutral
Formula: C13H16F3N3O3S
SMILES:   s1cc(nc1NC(NC(=O)CC)(C(OC)=O)C(F)(F)F)C1CC1
InChI:   InChI=1/C13H16F3N3O3S/c1-3-9(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8(6-23-11)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,17,19)(H,18,20)/t12-/m1/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)=88.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.349 g/mol  logS: -3.19642  SlogP: 2.8101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142619  Sterimol/B1: 2.46488  Sterimol/B2: 2.8695  Sterimol/B3: 5.54593
  Sterimol/B4: 7.76443  Sterimol/L: 15.0988 
 
 Surface and Volume Properties
  Accessible surface: 552.337  Positive charged surface: 330.712  Negative charged surface: 221.625  Volume: 289.125
  Hydrophobic surface: 337.165  Hydrophilic surface: 215.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.