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IFLAB-ZINC04079186

 MMsINC code: MMs02014069
Type: Neutral
Formula: C24H30O2S
SMILES:   s1cccc1\C=C/1\CC2C3C(CCC2(C)C\1=O)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/b15-12+/t17-,19+,20-,21+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.39913  SlogP: 5.6342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121341  Sterimol/B1: 3.91288  Sterimol/B2: 4.21214  Sterimol/B3: 4.45022
  Sterimol/B4: 7.52207  Sterimol/L: 16.0769 
 
 Surface and Volume Properties
  Accessible surface: 599.641  Positive charged surface: 368.684  Negative charged surface: 230.957  Volume: 378
  Hydrophobic surface: 473.434  Hydrophilic surface: 126.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.