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PUBCHEM-ZINC00961655

 MMsINC code: MMs02744901
Type: Neutral
Formula: C16H17F2N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccc(F)cc1F)C(OC)=O
InChI:   InChI=1/C16H17F2N3O3S/c1-3-6-21(8-14-19-13(9-25-14)15(22)24-2)16(23)20-12-5-4-10(17)7-11(12)18/h4-5,7,9H,3,6,8H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.392 g/mol  logS: -3.44514  SlogP: 3.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566176  Sterimol/B1: 2.348  Sterimol/B2: 2.55461  Sterimol/B3: 4.12449
  Sterimol/B4: 11.005  Sterimol/L: 14.4552 
 
 Surface and Volume Properties
  Accessible surface: 603.988  Positive charged surface: 359.358  Negative charged surface: 244.629  Volume: 318.125
  Hydrophobic surface: 500.883  Hydrophilic surface: 103.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.