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PUBCHEM-ZINC05298722

 MMsINC code: MMs03235388
Type: Neutral
Formula: C10H16S
SMILES:   SC12CC(CC=C1C)C2(C)C
InChI:   InChI=1/C10H16S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h4,8,11H,5-6H2,1-3H3/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=57.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -2.47823  SlogP: 3.0511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.471409  Sterimol/B1: 3.45302  Sterimol/B2: 4.13619  Sterimol/B3: 4.35668
  Sterimol/B4: 4.78436  Sterimol/L: 9.5581 
 
 Surface and Volume Properties
  Accessible surface: 351.741  Positive charged surface: 185.186  Negative charged surface: 108.844  Volume: 181.375
  Hydrophobic surface: 272.816  Hydrophilic surface: 78.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.