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IFLAB-ZINC05204317

 MMsINC code: MMs02079624
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1nnc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C17H18N4O4S/c1-4-24-16-10-9-15(18-19-16)13-5-7-14(8-6-13)21-26(22,23)17-11(2)20-25-12(17)3/h5-10,21H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=83.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.13856  SlogP: 2.94794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755481  Sterimol/B1: 3.6108  Sterimol/B2: 3.9624  Sterimol/B3: 4.50342
  Sterimol/B4: 5.17118  Sterimol/L: 18.2518 
 
 Surface and Volume Properties
  Accessible surface: 599.249  Positive charged surface: 323.979  Negative charged surface: 270.895  Volume: 327.5
  Hydrophobic surface: 428.033  Hydrophilic surface: 171.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.