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NCID-ZINC05925165

 MMsINC code: MMs02512016
Type: Neutral
Formula: C26H35NO6S
SMILES:   S(=O)(=O)(C(CC(C)C)CC(O)C(NC(OC1CCOC1)=O)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H35NO6S/c1-19(2)15-23(34(30,31)22-11-7-4-8-12-22)17-25(28)24(16-20-9-5-3-6-10-20)27-26(29)33-21-13-14-32-18-21/h3-12,19,21,23-25,28H,13-18H2,1-2H3,(H,27,29)/t21-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.633 g/mol  logS: -5.65623  SlogP: 3.75237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991027  Sterimol/B1: 3.20795  Sterimol/B2: 3.43329  Sterimol/B3: 6.13596
  Sterimol/B4: 8.25419  Sterimol/L: 19.8497 
 
 Surface and Volume Properties
  Accessible surface: 763.478  Positive charged surface: 495.26  Negative charged surface: 268.217  Volume: 466.25
  Hydrophobic surface: 614.661  Hydrophilic surface: 148.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.