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CHEMDIV-ZINC06942147

 MMsINC code: MMs01066497
Type: Neutral
Formula: C20H20FN3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1cc(F)ccc1CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C20H20FN3O4S/c1-13-6-9-23(10-7-13)29(27,28)17-11-15(21)5-4-14(17)12-24-19(25)16-3-2-8-22-18(16)20(24)26/h2-5,8,11,13H,6-7,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=69.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -4.07532  SlogP: 2.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081899  Sterimol/B1: 2.53761  Sterimol/B2: 3.05513  Sterimol/B3: 4.60448
  Sterimol/B4: 9.41134  Sterimol/L: 16.6608 
 
 Surface and Volume Properties
  Accessible surface: 613.566  Positive charged surface: 350.291  Negative charged surface: 263.275  Volume: 357.875
  Hydrophobic surface: 447.877  Hydrophilic surface: 165.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.