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PUBCHEM-ZINC04565883

 MMsINC code: MMs03135044
Type: Neutral
Formula: C24H29NO6S
SMILES:   S(COC1C2OC(OCC2OC(OCc2ccccc2)C1NC(=O)C)c1ccccc1)C
InChI:   InChI=1/C24H29NO6S/c1-16(26)25-20-22(29-15-32-2)21-19(14-28-23(31-21)18-11-7-4-8-12-18)30-24(20)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-15H2,1-2H3,(H,25,26)/t19-,20+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.563 g/mol  logS: -4.77599  SlogP: 3.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208174  Sterimol/B1: 2.5514  Sterimol/B2: 2.84394  Sterimol/B3: 7.87626
  Sterimol/B4: 8.56056  Sterimol/L: 18.6409 
 
 Surface and Volume Properties
  Accessible surface: 715.365  Positive charged surface: 436.481  Negative charged surface: 278.884  Volume: 434
  Hydrophobic surface: 608  Hydrophilic surface: 107.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.