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ALFAAESAR-ZINC05227286

 MMsINC code: MMs00025674
Type: Neutral
Formula: C25H21N3O6S
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2c3c(cc(C(=O)Nc4ccc(cc4C)C)c2O)cccc3)c(
O)cc1
InChI:   InChI=1/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)/b28-27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.524 g/mol  logS: -7.08611  SlogP: 5.21654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152645  Sterimol/B1: 4.00072  Sterimol/B2: 5.50633  Sterimol/B3: 6.25142
  Sterimol/B4: 7.34991  Sterimol/L: 16.6689 
 
 Surface and Volume Properties
  Accessible surface: 690.685  Positive charged surface: 371.321  Negative charged surface: 313.685  Volume: 421.25
  Hydrophobic surface: 511.628  Hydrophilic surface: 179.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00025675
ALFAAESAR-ZINC05227286