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PUBCHEM-ZINC04996498

 MMsINC code: MMs03188253
Type: Neutral
Formula: C18H28NOS+
SMILES:   s1c[n+](CCC23CC4CC(C2)CC(C3)C4)c(C)c1CCO
InChI:   InChI=1/C18H28NOS/c1-13-17(2-5-20)21-12-19(13)4-3-18-9-14-6-15(10-18)8-16(7-14)11-18/h12,14-16,20H,2-11H2,1H3/q+1/t14-,15+,16-,18+

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Potential Energy
Epot(MMFF94)=71.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.494 g/mol  logS: -5.28277  SlogP: 3.75169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891624  Sterimol/B1: 2.69733  Sterimol/B2: 3.60985  Sterimol/B3: 4.18251
  Sterimol/B4: 5.94766  Sterimol/L: 16.1496 
 
 Surface and Volume Properties
  Accessible surface: 534.949  Positive charged surface: 409.452  Negative charged surface: 125.496  Volume: 313.75
  Hydrophobic surface: 458.457  Hydrophilic surface: 76.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.