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PUBCHEM-ZINC04517741

 MMsINC code: MMs03127442
Type: Neutral
Formula: C22H26N2O8S2
SMILES:   S(=O)(=O)(NC(CC)CO)c1cc2c(cc1)C(=O)c1c(ccc(S(=O)(=O)NC(CC)CO
)c1)C2=O
InChI:   InChI=1/C22H26N2O8S2/c1-3-13(11-25)23-33(29,30)15-5-7-17-19(9-15)21(27)18-8-6-16(10-20(18)22(17)28)34(31,32)24-14(4-2)12-26/h5-10,13-14,23-26H,3-4,11-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.588 g/mol  logS: -4.21384  SlogP: 0.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623131  Sterimol/B1: 2.72271  Sterimol/B2: 3.3515  Sterimol/B3: 5.45589
  Sterimol/B4: 6.49293  Sterimol/L: 21.4214 
 
 Surface and Volume Properties
  Accessible surface: 729.551  Positive charged surface: 431.785  Negative charged surface: 297.765  Volume: 429.375
  Hydrophobic surface: 383.369  Hydrophilic surface: 346.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.