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IFLAB-ZINC04941687

 MMsINC code: MMs02068847
Type: Neutral
Formula: C16H17FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCC)C1
InChI:   InChI=1/C16H17FN4O2S/c1-2-7-18-15(22)16(23)19-14-12-8-24-9-13(12)20-21(14)11-5-3-10(17)4-6-11/h3-6H,2,7-9H2,1H3,(H,18,22)(H,19,23)

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Potential Energy
Epot(MMFF94)=114.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.28943  SlogP: 2.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415943  Sterimol/B1: 2.95735  Sterimol/B2: 3.38949  Sterimol/B3: 5.62144
  Sterimol/B4: 7.79043  Sterimol/L: 15.9528 
 
 Surface and Volume Properties
  Accessible surface: 594.906  Positive charged surface: 348.983  Negative charged surface: 245.923  Volume: 308.375
  Hydrophobic surface: 417.261  Hydrophilic surface: 177.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.