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ENAMINE-ZINC02647407

 MMsINC code: MMs01273090
Type: Neutral
Formula: C20H16N4O4S2
SMILES:   s1cc(c2c1ncnc2OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)-c1ccccc1
InChI:   InChI=1/C20H16N4O4S2/c21-30(26,27)15-8-6-14(7-9-15)24-17(25)10-28-19-18-16(13-4-2-1-3-5-13)11-29-20(18)23-12-22-19/h1-9,11-12H,10H2,(H,24,25)(H2,21,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.504 g/mol  logS: -7.56373  SlogP: 3.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374926  Sterimol/B1: 2.7257  Sterimol/B2: 2.99729  Sterimol/B3: 3.61995
  Sterimol/B4: 9.01292  Sterimol/L: 18.8365 
 
 Surface and Volume Properties
  Accessible surface: 648.756  Positive charged surface: 360.391  Negative charged surface: 284.019  Volume: 370.875
  Hydrophobic surface: 416.942  Hydrophilic surface: 231.814
 
 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


MMs01273091
ENAMINE-ZINC02647407