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PUBCHEM-ZINC05765825

 MMsINC code: MMs03379239
Type: Neutral
Formula: C11H16OS
SMILES:   S=C1C2CC(C1(C)C)C(=O)C2(C)C
InChI:   InChI=1/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -2.08985  SlogP: 2.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315922  Sterimol/B1: 2.05278  Sterimol/B2: 4.54444  Sterimol/B3: 4.5701
  Sterimol/B4: 5.49266  Sterimol/L: 9.73099 
 
 Surface and Volume Properties
  Accessible surface: 369.583  Positive charged surface: 204.934  Negative charged surface: 164.649  Volume: 196.5
  Hydrophobic surface: 216.101  Hydrophilic surface: 153.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.