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NCID-ZINC05217799

 MMsINC code: MMs02450082
Type: Neutral
Formula: C12H21S+
SMILES:   [S+](C)(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/q+1/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=37.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.366 g/mol  logS: -3.27852  SlogP: 2.8331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321005  Sterimol/B1: 2.40918  Sterimol/B2: 3.61268  Sterimol/B3: 4.15723
  Sterimol/B4: 5.23182  Sterimol/L: 10.3868 
 
 Surface and Volume Properties
  Accessible surface: 385.559  Positive charged surface: 301.937  Negative charged surface: 83.6222  Volume: 210.375
  Hydrophobic surface: 328.899  Hydrophilic surface: 56.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.