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CHEMDIV-ZINC06721050

 MMsINC code: MMs01000572
Type: Neutral
Formula: C21H22FN5OS
SMILES:   S1c2n(NC(C1C(=O)NCC(C)C)c1ccc(F)cc1)c(nn2)-c1ccccc1
InChI:   InChI=1/C21H22FN5OS/c1-13(2)12-23-20(28)18-17(14-8-10-16(22)11-9-14)26-27-19(24-25-21(27)29-18)15-6-4-3-5-7-15/h3-11,13,17-18,26H,12H2,1-2H3,(H,23,28)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=108.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.99852  SlogP: 3.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180372  Sterimol/B1: 4.03106  Sterimol/B2: 4.77359  Sterimol/B3: 5.84587
  Sterimol/B4: 7.37297  Sterimol/L: 16.5273 
 
 Surface and Volume Properties
  Accessible surface: 657.326  Positive charged surface: 353.527  Negative charged surface: 303.799  Volume: 378.125
  Hydrophobic surface: 500.239  Hydrophilic surface: 157.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.