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PUBCHEM-ZINC05885178

 MMsINC code: MMs03428529
Type: Neutral
Formula: C19H22F2N2OS
SMILES:   S(C1CCCCC1)C=1NC(=O)C=C(N=1)C(CC)c1c(F)cccc1F
InChI:   InChI=1/C19H22F2N2OS/c1-2-13(18-14(20)9-6-10-15(18)21)16-11-17(24)23-19(22-16)25-12-7-4-3-5-8-12/h6,9-13H,2-5,7-8H2,1H3,(H,22,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.46 g/mol  logS: -6.6207  SlogP: 4.894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237449  Sterimol/B1: 2.20666  Sterimol/B2: 3.42807  Sterimol/B3: 6.58425
  Sterimol/B4: 7.96478  Sterimol/L: 13.1125 
 
 Surface and Volume Properties
  Accessible surface: 574.821  Positive charged surface: 352.519  Negative charged surface: 222.303  Volume: 335.625
  Hydrophobic surface: 436.864  Hydrophilic surface: 137.957
 
 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.