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NCID-ZINC05892218

 MMsINC code: MMs02510866
Type: Neutral
Formula: C21H34O5S
SMILES:   S(OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC)(O)(=O)=O
InChI:   InChI=1/C21H34O5S/c1-4-21(26-27(23,24)25)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h5,15-18,22H,4,6-13H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.564 g/mol  logS: -4.62336  SlogP: 3.7126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236446  Sterimol/B1: 3.20652  Sterimol/B2: 3.81789  Sterimol/B3: 4.58752
  Sterimol/B4: 6.51546  Sterimol/L: 13.6052 
 
 Surface and Volume Properties
  Accessible surface: 530.058  Positive charged surface: 374.891  Negative charged surface: 155.167  Volume: 364
  Hydrophobic surface: 368.314  Hydrophilic surface: 161.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02510867
NCID-ZINC05892218