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NCID-ZINC05004876

 MMsINC code: MMs02427115
Type: Neutral
Formula: C10H12OS
SMILES:   S1CC(O)c2c(CC1)cccc2
InChI:   InChI=1/C10H12OS/c11-10-7-12-6-5-8-3-1-2-4-9(8)10/h1-4,10-11H,5-7H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -2.33165  SlogP: 2.10477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192338  Sterimol/B1: 3.13206  Sterimol/B2: 3.36367  Sterimol/B3: 3.6621
  Sterimol/B4: 4.51257  Sterimol/L: 10.2474 
 
 Surface and Volume Properties
  Accessible surface: 355.229  Positive charged surface: 225.917  Negative charged surface: 129.312  Volume: 174.625
  Hydrophobic surface: 279.918  Hydrophilic surface: 75.311
 
 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.