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PUBCHEM-ZINC00383932

 MMsINC code: MMs02668662
Type: Neutral
Formula: C16H15F3N2OS
SMILES:   s1nc(c2cc3c(nc12)c(F)c(OCC(CC)C)c(F)c3F)C
InChI:   InChI=1/C16H15F3N2OS/c1-4-7(2)6-22-15-12(18)11(17)10-5-9-8(3)21-23-16(9)20-14(10)13(15)19/h5,7H,4,6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.369 g/mol  logS: -5.78073  SlogP: 4.99512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298531  Sterimol/B1: 2.63029  Sterimol/B2: 3.74068  Sterimol/B3: 4.15396
  Sterimol/B4: 5.42218  Sterimol/L: 17.8289 
 
 Surface and Volume Properties
  Accessible surface: 551.177  Positive charged surface: 341.636  Negative charged surface: 198.716  Volume: 288
  Hydrophobic surface: 456.149  Hydrophilic surface: 95.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.