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AURORAFEINCHEMIE-ZINC04028957

 MMsINC code: MMs00463200
Type: Neutral
Formula: C19H29NO2S
SMILES:   S1CCN(CC1)CC1C2C(OC1=O)CC1(C(C2)C(CCC1)=C)C
InChI:   InChI=1/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h14-17H,1,3-12H2,2H3/t14-,15-,16+,17-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=107.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.512 g/mol  logS: -4.42675  SlogP: 3.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819436  Sterimol/B1: 2.32748  Sterimol/B2: 3.931  Sterimol/B3: 4.94945
  Sterimol/B4: 5.38721  Sterimol/L: 16.3445 
 
 Surface and Volume Properties
  Accessible surface: 555.134  Positive charged surface: 408.386  Negative charged surface: 146.748  Volume: 330.875
  Hydrophobic surface: 423.882  Hydrophilic surface: 131.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00463201
AURORAFEINCHEMIE-ZINC04028957