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PUBCHEM-ZINC05514069

 MMsINC code: MMs03293781
Type: Neutral
Formula: C12H16OS2
SMILES:   S(Cc1ccccc1)C(=S)OCCCC
InChI:   InChI=1/C12H16OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.391 g/mol  logS: -5.11193  SlogP: 4.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342617  Sterimol/B1: 2.1257  Sterimol/B2: 3.6179  Sterimol/B3: 3.62114
  Sterimol/B4: 4.9824  Sterimol/L: 17.6841 
 
 Surface and Volume Properties
  Accessible surface: 494.724  Positive charged surface: 287.079  Negative charged surface: 207.645  Volume: 240.25
  Hydrophobic surface: 367.181  Hydrophilic surface: 127.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.