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PUBCHEM-ZINC06381269

 MMsINC code: MMs03695585
Type: Neutral
Formula: C17H27NO2S
SMILES:   s1cccc1COCC(O)CNC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C17H27NO2S/c1-12(17-8-13-4-5-14(17)7-13)18-9-15(19)10-20-11-16-3-2-6-21-16/h2-3,6,12-15,17-19H,4-5,7-11H2,1H3/t12-,13-,14+,15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=88.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.474 g/mol  logS: -3.78691  SlogP: 3.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527917  Sterimol/B1: 2.00414  Sterimol/B2: 3.1164  Sterimol/B3: 3.90966
  Sterimol/B4: 6.5817  Sterimol/L: 18.6471 
 
 Surface and Volume Properties
  Accessible surface: 595.345  Positive charged surface: 397.778  Negative charged surface: 197.567  Volume: 317.75
  Hydrophobic surface: 518.891  Hydrophilic surface: 76.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03695586
PUBCHEM-ZINC06381269