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NCID-ZINC05955419

 MMsINC code: MMs02513099
Type: Neutral
Formula: C16H31OS+
SMILES:   [S+]1(CCCC1)C1CCCCCCCCCCC1O
InChI:   InChI=1/C16H31OS/c17-15-11-7-5-3-1-2-4-6-8-12-16(15)18-13-9-10-14-18/h15-17H,1-14H2/q+1/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.489 g/mol  logS: -4.84912  SlogP: 4.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165726  Sterimol/B1: 2.41311  Sterimol/B2: 4.8997  Sterimol/B3: 4.96656
  Sterimol/B4: 5.10724  Sterimol/L: 12.9817 
 
 Surface and Volume Properties
  Accessible surface: 499.456  Positive charged surface: 398.068  Negative charged surface: 101.388  Volume: 298.75
  Hydrophobic surface: 450.681  Hydrophilic surface: 48.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.