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PUBCHEM-ZINC05379644

 MMsINC code: MMs03252139
Type: Neutral
Formula: C18H22S2
SMILES:   s1c2c(cc1C)c(c1sc(cc1c2C(C)C)C)C(C)C
InChI:   InChI=1/C18H22S2/c1-9(2)15-13-7-11(5)20-18(13)16(10(3)4)14-8-12(6)19-17(14)15/h7-10H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -7.39434  SlogP: 6.97964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126753  Sterimol/B1: 3.62426  Sterimol/B2: 3.62516  Sterimol/B3: 5.56062
  Sterimol/B4: 6.4485  Sterimol/L: 14.033 
 
 Surface and Volume Properties
  Accessible surface: 529.235  Positive charged surface: 322.267  Negative charged surface: 199.176  Volume: 309
  Hydrophobic surface: 453.454  Hydrophilic surface: 75.781
 
 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.