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PUBCHEM-ZINC05332542

 MMsINC code: MMs03242443
Type: Neutral
Formula: C19H16N4O3S
SMILES:   S(=O)(=O)(Nc1cc(Cn2nnc3c2cccc3)c(O)cc1)c1ccccc1
InChI:   InChI=1/C19H16N4O3S/c24-19-11-10-15(21-27(25,26)16-6-2-1-3-7-16)12-14(19)13-23-18-9-5-4-8-17(18)20-22-23/h1-12,21,24H,13H2

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Potential Energy
Epot(MMFF94)=77.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.11846  SlogP: 3.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157174  Sterimol/B1: 2.53048  Sterimol/B2: 3.4733  Sterimol/B3: 4.71494
  Sterimol/B4: 7.69999  Sterimol/L: 14.511 
 
 Surface and Volume Properties
  Accessible surface: 583.946  Positive charged surface: 301.137  Negative charged surface: 282.809  Volume: 334.625
  Hydrophobic surface: 415.177  Hydrophilic surface: 168.769
 
 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.