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NCID-ZINC01641118

 MMsINC code: MMs02283131
Type: Neutral
Formula: C18H22S
SMILES:   S(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H22S/c1-11-7-13(3)17(14(4)8-11)19-18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3

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Potential Energy
Epot(MMFF94)=171.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.44 g/mol  logS: -5.81986  SlogP: 5.68832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183841  Sterimol/B1: 2.16448  Sterimol/B2: 4.63087  Sterimol/B3: 4.99714
  Sterimol/B4: 5.93666  Sterimol/L: 14.2609 
 
 Surface and Volume Properties
  Accessible surface: 497.396  Positive charged surface: 292.867  Negative charged surface: 204.529  Volume: 288.125
  Hydrophobic surface: 474.742  Hydrophilic surface: 22.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.