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PUBCHEM-ZINC06067527

 MMsINC code: MMs03520479
Type: Neutral
Formula: C23H32O3S
SMILES:   S(C)C1C2C3CCC4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.572 g/mol  logS: -4.84362  SlogP: 4.9356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194056  Sterimol/B1: 2.64135  Sterimol/B2: 2.8868  Sterimol/B3: 5.40179
  Sterimol/B4: 7.81582  Sterimol/L: 14.1845 
 
 Surface and Volume Properties
  Accessible surface: 565.057  Positive charged surface: 354.086  Negative charged surface: 210.971  Volume: 375.125
  Hydrophobic surface: 425.445  Hydrophilic surface: 139.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.