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NCID-ZINC04416505

 MMsINC code: MMs02386305
Type: Neutral
Formula: C28H44O3S
SMILES:   S(C(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C)CC
InChI:   InChI=1/C28H44O3S/c1-6-32-26(30)12-7-18(2)23-10-11-24-22-9-8-20-17-21(31-19(3)29)13-15-27(20,4)25(22)14-16-28(23,24)5/h8,18,21-25H,6-7,9-17H2,1-5H3/t18-,21+,22-,23-,24+,25-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.723 g/mol  logS: -9.52835  SlogP: 7.1931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416545  Sterimol/B1: 2.74805  Sterimol/B2: 3.87979  Sterimol/B3: 4.60922
  Sterimol/B4: 5.0796  Sterimol/L: 24.166 
 
 Surface and Volume Properties
  Accessible surface: 753.324  Positive charged surface: 525.57  Negative charged surface: 227.754  Volume: 473.625
  Hydrophobic surface: 576.049  Hydrophilic surface: 177.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.