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AURORAFEINCHEMIE-ZINC05346621

 MMsINC code: MMs00474336
Type: Neutral
Formula: C20H24FN3O3S
SMILES:   S(CCC1NC2(C3C1C(=O)N(C(C)(C)C)C3=O)c1cc(F)ccc1NC2=O)C
InChI:   InChI=1/C20H24FN3O3S/c1-19(2,3)24-16(25)14-13(7-8-28-4)23-20(15(14)17(24)26)11-9-10(21)5-6-12(11)22-18(20)27/h5-6,9,13-15,23H,7-8H2,1-4H3,(H,22,27)/t13-,14+,15-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=98.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -4.2111  SlogP: 2.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177041  Sterimol/B1: 3.51417  Sterimol/B2: 4.46878  Sterimol/B3: 5.29377
  Sterimol/B4: 8.15514  Sterimol/L: 14.393 
 
 Surface and Volume Properties
  Accessible surface: 609.299  Positive charged surface: 361.297  Negative charged surface: 248.002  Volume: 362.875
  Hydrophobic surface: 428.729  Hydrophilic surface: 180.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.