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AURORAFEINCHEMIE-ZINC05529870

 MMsINC code: MMs00476080
Type: Neutral
Formula: C23H32O5S
SMILES:   S(CC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CC(O)=O
InChI:   InChI=1/C23H32O5S/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(25)12-29-13-20(26)27/h11,16-18,28H,3-10,12-13H2,1-2H3,(H,26,27)/t16-,17-,18-,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.57 g/mol  logS: -5.78314  SlogP: 3.6363  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121169  Sterimol/B1: 3.24295  Sterimol/B2: 4.77803  Sterimol/B3: 5.47173
  Sterimol/B4: 5.69694  Sterimol/L: 17.9928 
 
 Surface and Volume Properties
  Accessible surface: 630.77  Positive charged surface: 403.512  Negative charged surface: 227.258  Volume: 392.125
  Hydrophobic surface: 385.359  Hydrophilic surface: 245.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00476081
AURORAFEINCHEMIE-ZINC05529870