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CHEMDIV-ZINC06721044

 MMsINC code: MMs01000566
Type: Neutral
Formula: C21H22FN5OS
SMILES:   S1c2n(NC(C1C(=O)N(CC)CC)c1ccc(F)cc1)c(nn2)-c1ccccc1
InChI:   InChI=1/C21H22FN5OS/c1-3-26(4-2)20(28)18-17(14-10-12-16(22)13-11-14)25-27-19(23-24-21(27)29-18)15-8-6-5-7-9-15/h5-13,17-18,25H,3-4H2,1-2H3/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=107.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.8162  SlogP: 3.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089723  Sterimol/B1: 3.67566  Sterimol/B2: 3.96538  Sterimol/B3: 5.86827
  Sterimol/B4: 5.94907  Sterimol/L: 16.9379 
 
 Surface and Volume Properties
  Accessible surface: 629.061  Positive charged surface: 337.332  Negative charged surface: 291.729  Volume: 378.875
  Hydrophobic surface: 484.455  Hydrophilic surface: 144.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.