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PUBCHEM-ZINC02818326

 MMsINC code: MMs02932304
Type: Neutral
Formula: C26H30N2O6S
SMILES:   S(=O)(=O)(N(C(C(=O)NCCc1cc(OC)c(OC)cc1)C)c1ccc(Oc2ccccc2)cc1
)C
InChI:   InChI=1/C26H30N2O6S/c1-19(26(29)27-17-16-20-10-15-24(32-2)25(18-20)33-3)28(35(4,30)31)21-11-13-23(14-12-21)34-22-8-6-5-7-9-22/h5-15,18-19H,16-17H2,1-4H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.6 g/mol  logS: -5.51106  SlogP: 4.00947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526061  Sterimol/B1: 2.09807  Sterimol/B2: 4.299  Sterimol/B3: 6.20411
  Sterimol/B4: 7.96029  Sterimol/L: 21.6441 
 
 Surface and Volume Properties
  Accessible surface: 817.644  Positive charged surface: 526.168  Negative charged surface: 291.476  Volume: 465.375
  Hydrophobic surface: 693.885  Hydrophilic surface: 123.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.