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IFLAB-ZINC04941584

 MMsINC code: MMs02068751
Type: Neutral
Formula: C16H16N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCC=C)C1
InChI:   InChI=1/C16H16N4O2S/c1-2-8-17-15(21)16(22)18-14-12-9-23-10-13(12)19-20(14)11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,17,21)(H,18,22)

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Potential Energy
Epot(MMFF94)=115.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.9617  SlogP: 2.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551134  Sterimol/B1: 2.28624  Sterimol/B2: 4.15647  Sterimol/B3: 5.18506
  Sterimol/B4: 7.83246  Sterimol/L: 15.5979 
 
 Surface and Volume Properties
  Accessible surface: 582.221  Positive charged surface: 326.119  Negative charged surface: 256.102  Volume: 301.375
  Hydrophobic surface: 366.687  Hydrophilic surface: 215.534
 
 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.