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NCID-ZINC05663500

 MMsINC code: MMs02484356
Type: Neutral
Formula: C12H18OS2
SMILES:   S(SC(=O)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H18OS2/c1-8(13)14-15-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=38.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.407 g/mol  logS: -4.90737  SlogP: 3.8831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235619  Sterimol/B1: 3.53862  Sterimol/B2: 3.88417  Sterimol/B3: 3.92326
  Sterimol/B4: 4.76524  Sterimol/L: 12.0533 
 
 Surface and Volume Properties
  Accessible surface: 412.26  Positive charged surface: 269.785  Negative charged surface: 142.475  Volume: 226.125
  Hydrophobic surface: 358.699  Hydrophilic surface: 53.561
 
 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.