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CHEMBRIDGE-ZINC01234387

 MMsINC code: MMs00693316
Type: Neutral
Formula: C13H15F6N3O3S
SMILES:   s1cc(nc1NC(NC(=O)CC)(C(F)(F)F)C(F)(F)F)CC(OCC)=O
InChI:   InChI=1/C13H15F6N3O3S/c1-3-8(23)21-11(12(14,15)16,13(17,18)19)22-10-20-7(6-26-10)5-9(24)25-4-2/h6H,3-5H2,1-2H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.335 g/mol  logS: -4.17968  SlogP: 3.84747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0789756  Sterimol/B1: 2.34806  Sterimol/B2: 2.78119  Sterimol/B3: 4.94352
  Sterimol/B4: 8.20772  Sterimol/L: 16.0316 
 
 Surface and Volume Properties
  Accessible surface: 582.978  Positive charged surface: 305.603  Negative charged surface: 277.375  Volume: 305
  Hydrophobic surface: 302.906  Hydrophilic surface: 280.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.