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AURORAFEINCHEMIE-ZINC04026544

 MMsINC code: MMs00461730
Type: Neutral
Formula: C20H30OS
SMILES:   S1CC12CCC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C20H30OS/c1-18-8-5-14(21)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-22-20/h3,14-17,21H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -4.95999  SlogP: 4.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146955  Sterimol/B1: 2.36043  Sterimol/B2: 2.6481  Sterimol/B3: 4.70641
  Sterimol/B4: 5.85887  Sterimol/L: 14.6312 
 
 Surface and Volume Properties
  Accessible surface: 512.606  Positive charged surface: 350.37  Negative charged surface: 162.237  Volume: 325.625
  Hydrophobic surface: 384.636  Hydrophilic surface: 127.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.