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PUBCHEM-ZINC01997763

 MMsINC code: MMs02840353
Type: Neutral
Formula: C15H23NO2S
SMILES:   S(C)c1cc(ccc1)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C15H23NO2S/c1-4-16(5-2)10-7-11-18-15(17)13-8-6-9-14(12-13)19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=46.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -3.54209  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289009  Sterimol/B1: 2.1498  Sterimol/B2: 2.41885  Sterimol/B3: 4.52888
  Sterimol/B4: 6.28177  Sterimol/L: 18.5732 
 
 Surface and Volume Properties
  Accessible surface: 579.258  Positive charged surface: 375.713  Negative charged surface: 203.545  Volume: 291.875
  Hydrophobic surface: 452.553  Hydrophilic surface: 126.705
 
 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


MMs02840354
PUBCHEM-ZINC01997763