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PUBCHEM-ZINC00645568

 MMsINC code: MMs02719707
Type: Neutral
Formula: C23H20N6O2S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1cc(OC)ccc1
InChI:   InChI=1/C23H20N6O2S/c1-14-19(22(30)26-16-7-4-10-24-13-16)20(15-6-3-8-17(12-15)31-2)29-23(25-14)27-21(28-29)18-9-5-11-32-18/h3-13,20H,1-2H3,(H,26,30)(H,25,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.519 g/mol  logS: -5.87753  SlogP: 4.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994687  Sterimol/B1: 2.25582  Sterimol/B2: 3.59295  Sterimol/B3: 5.29597
  Sterimol/B4: 11.2422  Sterimol/L: 19.4006 
 
 Surface and Volume Properties
  Accessible surface: 707.875  Positive charged surface: 437.173  Negative charged surface: 270.702  Volume: 406
  Hydrophobic surface: 592.425  Hydrophilic surface: 115.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.