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IFLAB-ZINC04941699

 MMsINC code: MMs02068858
Type: Neutral
Formula: C16H17FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCCO)C1
InChI:   InChI=1/C16H17FN4O3S/c17-10-2-4-11(5-3-10)21-14(12-8-25-9-13(12)20-21)19-16(24)15(23)18-6-1-7-22/h2-5,22H,1,6-9H2,(H,18,23)(H,19,24)

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Potential Energy
Epot(MMFF94)=115.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -3.75968  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352823  Sterimol/B1: 2.25022  Sterimol/B2: 3.97917  Sterimol/B3: 5.03431
  Sterimol/B4: 8.3026  Sterimol/L: 17.0601 
 
 Surface and Volume Properties
  Accessible surface: 608.218  Positive charged surface: 364.412  Negative charged surface: 243.806  Volume: 315.5
  Hydrophobic surface: 398.078  Hydrophilic surface: 210.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.