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IFLAB-ZINC04942270

 MMsINC code: MMs02069403
Type: Neutral
Formula: C16H16N4O4S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCC=C)C1
InChI:   InChI=1/C16H16N4O4S/c1-2-8-17-15(21)16(22)18-14-12-9-25(23,24)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)=122.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -3.08099  SlogP: 1.0742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618721  Sterimol/B1: 2.28811  Sterimol/B2: 4.61133  Sterimol/B3: 5.65137
  Sterimol/B4: 8.22709  Sterimol/L: 15.467 
 
 Surface and Volume Properties
  Accessible surface: 601.923  Positive charged surface: 322.738  Negative charged surface: 279.184  Volume: 309.75
  Hydrophobic surface: 374.133  Hydrophilic surface: 227.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.