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PUBCHEM-ZINC04558426

 MMsINC code: MMs03133972
Type: Neutral
Formula: C24H24N2O7S
SMILES:   SC1N(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2)C(=O)NC(=O)C1C
InChI:   InChI=1/C24H24N2O7S/c1-14-20(27)25-24(30)26(21(14)34)19-12-17(33-23(29)16-10-6-3-7-11-16)18(32-19)13-31-22(28)15-8-4-2-5-9-15/h2-11,14,17-19,21,34H,12-13H2,1H3,(H,25,27,30)/t14-,17+,18+,19+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=57.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.529 g/mol  logS: -5.71349  SlogP: 2.6278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187274  Sterimol/B1: 2.22829  Sterimol/B2: 3.08592  Sterimol/B3: 6.74265
  Sterimol/B4: 11.7913  Sterimol/L: 16.9968 
 
 Surface and Volume Properties
  Accessible surface: 755.078  Positive charged surface: 418.998  Negative charged surface: 336.08  Volume: 431.625
  Hydrophobic surface: 530.907  Hydrophilic surface: 224.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.