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PUBCHEM-ZINC05885412

 MMsINC code: MMs03428673
Type: Neutral
Formula: C18H22F2N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C(C)C)=C(N=1)Cc1c(F)cccc1F
InChI:   InChI=1/C18H22F2N2OS/c1-5-11(4)24-18-21-15(16(10(2)3)17(23)22-18)9-12-13(19)7-6-8-14(12)20/h6-8,10-11H,5,9H2,1-4H3,(H,21,22,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.449 g/mol  logS: -6.33615  SlogP: 4.43487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107427  Sterimol/B1: 3.29289  Sterimol/B2: 3.43742  Sterimol/B3: 3.73605
  Sterimol/B4: 8.2223  Sterimol/L: 14.4802 
 
 Surface and Volume Properties
  Accessible surface: 552.167  Positive charged surface: 353.728  Negative charged surface: 198.439  Volume: 323.125
  Hydrophobic surface: 395.941  Hydrophilic surface: 156.226
 
 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.