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NCID-ZINC05808349

 MMsINC code: MMs02498403
Type: Neutral
Formula: C26H33NO8S
SMILES:   S1(=O)(=O)C(C(OCCC)=O)C(NC(C1C(OCCC)=O)c1ccc(OC)cc1)c1ccc(OC
)cc1
InChI:   InChI=1/C26H33NO8S/c1-5-15-34-25(28)23-21(17-7-11-19(32-3)12-8-17)27-22(18-9-13-20(33-4)14-10-18)24(36(23,30)31)26(29)35-16-6-2/h7-14,21-24,27H,5-6,15-16H2,1-4H3/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.615 g/mol  logS: -5.12835  SlogP: 3.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297864  Sterimol/B1: 2.20467  Sterimol/B2: 3.77054  Sterimol/B3: 7.29882
  Sterimol/B4: 12.502  Sterimol/L: 16.1007 
 
 Surface and Volume Properties
  Accessible surface: 757.05  Positive charged surface: 521.914  Negative charged surface: 235.136  Volume: 472.875
  Hydrophobic surface: 620.82  Hydrophilic surface: 136.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.