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NCID-ZINC05963895

 MMsINC code: MMs02513999
Type: Neutral
Formula: C17H24OS
SMILES:   S(Cc1ccccc1)C1C2CCC(C)(C1O)C2(C)C
InChI:   InChI=1/C17H24OS/c1-16(2)13-9-10-17(16,3)15(18)14(13)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=126.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -4.43564  SlogP: 4.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143565  Sterimol/B1: 2.15331  Sterimol/B2: 3.50153  Sterimol/B3: 4.63459
  Sterimol/B4: 5.86523  Sterimol/L: 14.2949 
 
 Surface and Volume Properties
  Accessible surface: 500.572  Positive charged surface: 328.345  Negative charged surface: 172.226  Volume: 286.125
  Hydrophobic surface: 406.723  Hydrophilic surface: 93.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.