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PUBCHEM-ZINC01466399

 MMsINC code: MMs02809937
Type: Neutral
Formula: C19H21N5O2S2
SMILES:   S\1C=C(N(CC=C)/C/1=N\c1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)C
InChI:   InChI=1/C19H21N5O2S2/c1-5-10-24-15(4)12-27-19(24)22-16-6-8-17(9-7-16)28(25,26)23-18-20-13(2)11-14(3)21-18/h5-9,11-12H,1,10H2,2-4H3,(H,20,21,23)/b22-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.542 g/mol  logS: -4.81165  SlogP: 3.97784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990639  Sterimol/B1: 2.22556  Sterimol/B2: 4.37531  Sterimol/B3: 5.66737
  Sterimol/B4: 7.94779  Sterimol/L: 17.9681 
 
 Surface and Volume Properties
  Accessible surface: 640.279  Positive charged surface: 342.435  Negative charged surface: 297.844  Volume: 376.125
  Hydrophobic surface: 427.778  Hydrophilic surface: 212.501
 
 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.