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PUBCHEM-ZINC02191052

 MMsINC code: MMs02883689
Type: Neutral
Formula: C15H24N2O2S
SMILES:   S=C(Nc1ccc(cc1)CCCC)NCC(OC)OC
InChI:   InChI=1/C15H24N2O2S/c1-4-5-6-12-7-9-13(10-8-12)17-15(20)16-11-14(18-2)19-3/h7-10,14H,4-6,11H2,1-3H3,(H2,16,17,20)

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Potential Energy
Epot(MMFF94)=95.4346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.435 g/mol  logS: -4.83042  SlogP: 2.93447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373266  Sterimol/B1: 2.42108  Sterimol/B2: 2.8777  Sterimol/B3: 4.89771
  Sterimol/B4: 5.38874  Sterimol/L: 19.4678 
 
 Surface and Volume Properties
  Accessible surface: 593.524  Positive charged surface: 443.659  Negative charged surface: 149.865  Volume: 302.25
  Hydrophobic surface: 470.322  Hydrophilic surface: 123.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.