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PUBCHEM-ZINC06292855

 MMsINC code: MMs03660319
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)N\N=C(/C)\c1cccnc1
InChI:   InChI=1/C18H16N4O3S2/c1-13(14-6-4-10-19-12-14)20-21-18(23)15-7-2-3-8-16(15)22-27(24,25)17-9-5-11-26-17/h2-12,22H,1H3,(H,21,23)/b20-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -4.21302  SlogP: 3.0979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121355  Sterimol/B1: 2.13075  Sterimol/B2: 3.44612  Sterimol/B3: 5.61804
  Sterimol/B4: 8.32483  Sterimol/L: 15.1374 
 
 Surface and Volume Properties
  Accessible surface: 608.982  Positive charged surface: 314.341  Negative charged surface: 294.642  Volume: 344.625
  Hydrophobic surface: 473.165  Hydrophilic surface: 135.817
 
 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.