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PUBCHEM-ZINC02021726

 MMsINC code: MMs02856806
Type: Neutral
Formula: C11H14S2
SMILES:   S1C(SCC1C)c1ccc(cc1)C
InChI:   InChI=1/C11H14S2/c1-8-3-5-10(6-4-8)11-12-7-9(2)13-11/h3-6,9,11H,7H2,1-2H3/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -4.1729  SlogP: 3.95762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603135  Sterimol/B1: 2.91028  Sterimol/B2: 3.28529  Sterimol/B3: 3.92648
  Sterimol/B4: 4.80837  Sterimol/L: 13.4416 
 
 Surface and Volume Properties
  Accessible surface: 422.047  Positive charged surface: 244.412  Negative charged surface: 177.635  Volume: 208.625
  Hydrophobic surface: 334.507  Hydrophilic surface: 87.54
 
 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.