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AURORAFEINCHEMIE-ZINC04025653

 MMsINC code: MMs00461337
Type: Neutral
Formula: C23H32O3S
SMILES:   S(C(=O)C)C1C2C3CCC4(OCC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C23H32O3S/c1-14(24)27-19-13-15-12-16(25)4-7-21(15,2)17-5-8-22(3)18(20(17)19)6-9-23(22)10-11-26-23/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19+,20+,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.572 g/mol  logS: -5.09084  SlogP: 4.9356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172642  Sterimol/B1: 2.25294  Sterimol/B2: 2.41259  Sterimol/B3: 5.13217
  Sterimol/B4: 9.15437  Sterimol/L: 15.1079 
 
 Surface and Volume Properties
  Accessible surface: 582.232  Positive charged surface: 331.188  Negative charged surface: 178.461  Volume: 377.875
  Hydrophobic surface: 438.492  Hydrophilic surface: 143.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.