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NCID-ZINC04974259

 MMsINC code: MMs02422245
Type: Neutral
Formula: C28H38O4S
SMILES:   S(OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)(=O)(=O)c1ccc(cc
1)C
InChI:   InChI=1/C28H38O4S/c1-18-5-8-22(9-6-18)33(30,31)32-21-13-15-27(3)20(17-21)7-10-23-25-12-11-24(19(2)29)28(25,4)16-14-26(23)27/h5-9,21,23-26H,10-17H2,1-4H3/t21-,23-,24+,25+,26+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.674 g/mol  logS: -8.03431  SlogP: 6.23692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822376  Sterimol/B1: 2.05941  Sterimol/B2: 3.92325  Sterimol/B3: 4.74281
  Sterimol/B4: 9.21738  Sterimol/L: 18.4732 
 
 Surface and Volume Properties
  Accessible surface: 692.798  Positive charged surface: 435.26  Negative charged surface: 257.538  Volume: 451.5
  Hydrophobic surface: 563.039  Hydrophilic surface: 129.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.