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PUBCHEM-ZINC05885168

 MMsINC code: MMs03428523
Type: Neutral
Formula: C18H20F2N2OS
SMILES:   S(C1CCCC1)C=1NC(=O)C=C(N=1)C(CC)c1c(F)cccc1F
InChI:   InChI=1/C18H20F2N2OS/c1-2-12(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-11-6-3-4-7-11/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.433 g/mol  logS: -6.10548  SlogP: 4.5039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237853  Sterimol/B1: 2.24917  Sterimol/B2: 3.25178  Sterimol/B3: 6.38348
  Sterimol/B4: 8.09167  Sterimol/L: 13.3561 
 
 Surface and Volume Properties
  Accessible surface: 562.864  Positive charged surface: 337.789  Negative charged surface: 225.075  Volume: 317
  Hydrophobic surface: 423.087  Hydrophilic surface: 139.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.