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PUBCHEM-ZINC04777292

 MMsINC code: MMs03169924
Type: Neutral
Formula: C15H16N4O4S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1occc1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C15H16N4O4S/c1-22-12-7-5-11(6-8-12)14-17-15(19(18-14)24(2,20)21)16-10-13-4-3-9-23-13/h3-9H,10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=91.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -4.75419  SlogP: 2.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331684  Sterimol/B1: 2.98347  Sterimol/B2: 3.44857  Sterimol/B3: 3.82861
  Sterimol/B4: 6.82555  Sterimol/L: 18.5363 
 
 Surface and Volume Properties
  Accessible surface: 608.077  Positive charged surface: 349.034  Negative charged surface: 259.043  Volume: 303.875
  Hydrophobic surface: 477.74  Hydrophilic surface: 130.337
 
 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.