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NCID-ZINC01613636

 MMsINC code: MMs02263722
Type: Neutral
Formula: C12H16OS2
SMILES:   S1CCCSC1CC(O)c1ccccc1
InChI:   InChI=1/C12H16OS2/c13-11(10-5-2-1-3-6-10)9-12-14-7-4-8-15-12/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.391 g/mol  logS: -3.57277  SlogP: 3.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627223  Sterimol/B1: 3.22713  Sterimol/B2: 3.47387  Sterimol/B3: 3.4882
  Sterimol/B4: 3.50553  Sterimol/L: 14.6168 
 
 Surface and Volume Properties
  Accessible surface: 453.354  Positive charged surface: 281.009  Negative charged surface: 172.345  Volume: 231.25
  Hydrophobic surface: 366.445  Hydrophilic surface: 86.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.