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PUBCHEM-ZINC05765441

 MMsINC code: MMs03379009
Type: Neutral
Formula: C11H16S2
SMILES:   S=C1C2CC(C1(C)C)C(=S)C2(C)C
InChI:   InChI=1/C11H16S2/c1-10(2)6-5-7(8(10)12)11(3,4)9(6)13/h6-7H,5H2,1-4H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=86.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -3.34313  SlogP: 3.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331036  Sterimol/B1: 2.08033  Sterimol/B2: 4.49816  Sterimol/B3: 5.45529
  Sterimol/B4: 5.53714  Sterimol/L: 9.74494 
 
 Surface and Volume Properties
  Accessible surface: 383.295  Positive charged surface: 193.626  Negative charged surface: 189.668  Volume: 209.75
  Hydrophobic surface: 207.89  Hydrophilic surface: 175.405
 
 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.