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ENAMINE-ZINC03216441

 MMsINC code: MMs01310348
Type: Neutral
Formula: C21H20F3N5O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1-n1ncnc1)C(F)(F)
F
InChI:   InChI=1/C21H20F3N5O3S/c22-21(23,24)16-6-9-19(29-14-25-13-26-29)18(12-16)27-20(30)15-4-7-17(8-5-15)33(31,32)28-10-2-1-3-11-28/h4-9,12-14H,1-3,10-11H2,(H,27,30)

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Potential Energy
Epot(MMFF94)=101.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.483 g/mol  logS: -5.3955  SlogP: 4.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493039  Sterimol/B1: 2.84793  Sterimol/B2: 4.24338  Sterimol/B3: 5.37088
  Sterimol/B4: 7.45134  Sterimol/L: 18.6275 
 
 Surface and Volume Properties
  Accessible surface: 695.193  Positive charged surface: 371.609  Negative charged surface: 323.584  Volume: 393.75
  Hydrophobic surface: 450.467  Hydrophilic surface: 244.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.