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PUBCHEM-ZINC01050265

 MMsINC code: MMs02761003
Type: Neutral
Formula: C23H20N4O5S
SMILES:   S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1cc(ccc1)C(=O)Nc1cc([N+](=O
)[O-])ccc1
InChI:   InChI=1/C23H20N4O5S/c28-23(26-18-6-4-7-19(14-18)27(29)30)16-5-3-8-20(13-16)33(31,32)25-12-11-17-15-24-22-10-2-1-9-21(17)22/h1-10,13-15,24-25H,11-12H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.502 g/mol  logS: -6.10235  SlogP: 3.84937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725133  Sterimol/B1: 2.70337  Sterimol/B2: 3.58502  Sterimol/B3: 6.24498
  Sterimol/B4: 9.37986  Sterimol/L: 18.051 
 
 Surface and Volume Properties
  Accessible surface: 742.844  Positive charged surface: 354.958  Negative charged surface: 383.167  Volume: 407
  Hydrophobic surface: 494.956  Hydrophilic surface: 247.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.