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ENAMINE-ZINC03335982

 MMsINC code: MMs01379792
Type: Neutral
Formula: C22H23FN4O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C22H23FN4O3S2/c1-26(2)32(29,30)17-9-10-20(27-11-3-4-12-27)18(13-17)21(28)25-22-24-19(14-31-22)15-5-7-16(23)8-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=145.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -5.90975  SlogP: 4.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407452  Sterimol/B1: 2.38507  Sterimol/B2: 2.60257  Sterimol/B3: 4.60438
  Sterimol/B4: 11.3225  Sterimol/L: 17.8515 
 
 Surface and Volume Properties
  Accessible surface: 732.147  Positive charged surface: 455.452  Negative charged surface: 276.695  Volume: 417.375
  Hydrophobic surface: 612.511  Hydrophilic surface: 119.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.