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NANOSIN-ZINC01506074

 MMsINC code: MMs02195056
Type: Neutral
Formula: C21H20FN3O3S2
SMILES:   S\1C=C(N/C/1=N/C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
InChI:   InChI=1/C21H20FN3O3S2/c22-17-8-4-15(5-9-17)19-14-29-21(23-19)24-20(26)16-6-10-18(11-7-16)30(27,28)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=61.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.539 g/mol  logS: -5.68277  SlogP: 3.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286496  Sterimol/B1: 3.42155  Sterimol/B2: 4.74806  Sterimol/B3: 4.97036
  Sterimol/B4: 5.20005  Sterimol/L: 21.3612 
 
 Surface and Volume Properties
  Accessible surface: 686.337  Positive charged surface: 356.882  Negative charged surface: 329.455  Volume: 387.125
  Hydrophobic surface: 532.681  Hydrophilic surface: 153.656
 
 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.