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AURORAFEINCHEMIE-ZINC04085540

 MMsINC code: MMs00468128
Type: Neutral
Formula: C24H34O4S
SMILES:   S(C(=O)C)C1C2C3CCC4(OC(O)CC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C24H34O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-21,27H,4-11,13H2,1-3H3/t17-,18+,19-,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)=193.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.598 g/mol  logS: -4.9708  SlogP: 4.6441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203383  Sterimol/B1: 2.43971  Sterimol/B2: 2.77616  Sterimol/B3: 5.21262
  Sterimol/B4: 9.26214  Sterimol/L: 15.6638 
 
 Surface and Volume Properties
  Accessible surface: 617.429  Positive charged surface: 408.808  Negative charged surface: 208.621  Volume: 399.375
  Hydrophobic surface: 448.48  Hydrophilic surface: 168.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.