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PUBCHEM-ZINC01988254

 MMsINC code: MMs02837854
Type: Neutral
Formula: C22H16ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(ccc1)C
(OC)=O
InChI:   InChI=1/C22H16ClN5O6S/c1-34-21(31)13-4-2-5-15(12-13)28-19(29)17(23)18(20(28)30)26-14-6-8-16(9-7-14)35(32,33)27-22-24-10-3-11-25-22/h2-12,26H,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.918 g/mol  logS: -6.5583  SlogP: 2.6086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889755  Sterimol/B1: 4.19916  Sterimol/B2: 4.92243  Sterimol/B3: 6.1496
  Sterimol/B4: 7.28812  Sterimol/L: 19.546 
 
 Surface and Volume Properties
  Accessible surface: 740.74  Positive charged surface: 404.024  Negative charged surface: 336.716  Volume: 417.125
  Hydrophobic surface: 516.062  Hydrophilic surface: 224.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.