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PUBCHEM-ZINC06546570

 MMsINC code: MMs03789824
Type: Neutral
Formula: C23H35N3O7S
SMILES:   S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(O)cc1)C(=O)NCC(OCC)=O)C
InChI:   InChI=1/C23H35N3O7S/c1-6-32-19(28)14-24-20(29)17(11-12-34-5)25-21(30)18(26-22(31)33-23(2,3)4)13-15-7-9-16(27)10-8-15/h7-10,17-18,27H,6,11-14H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.613 g/mol  logS: -4.56315  SlogP: 1.74517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944526  Sterimol/B1: 3.54913  Sterimol/B2: 6.19542  Sterimol/B3: 6.69699
  Sterimol/B4: 7.63164  Sterimol/L: 20.7632 
 
 Surface and Volume Properties
  Accessible surface: 835.115  Positive charged surface: 548.481  Negative charged surface: 286.634  Volume: 470.875
  Hydrophobic surface: 541.937  Hydrophilic surface: 293.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.