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PUBCHEM-ZINC01997799

 MMsINC code: MMs02840393
Type: Neutral
Formula: C17H27NO2S
SMILES:   S(CCC)c1cc(ccc1)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C17H27NO2S/c1-4-13-21-16-10-7-9-15(14-16)17(19)20-12-8-11-18(5-2)6-3/h7,9-10,14H,4-6,8,11-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=44.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.474 g/mol  logS: -4.07107  SlogP: 4.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194979  Sterimol/B1: 3.4356  Sterimol/B2: 3.48596  Sterimol/B3: 4.15522
  Sterimol/B4: 4.38092  Sterimol/L: 21.2509 
 
 Surface and Volume Properties
  Accessible surface: 643.146  Positive charged surface: 443.951  Negative charged surface: 199.195  Volume: 326.125
  Hydrophobic surface: 503.315  Hydrophilic surface: 139.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02840394
PUBCHEM-ZINC01997799