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NCID-ZINC05575300

 MMsINC code: MMs02477411
Type: Neutral
Formula: C14H25NO2S
SMILES:   S1CC(NC1CCC(CCC=C(C)C)C)C(O)=O
InChI:   InChI=1/C14H25NO2S/c1-10(2)5-4-6-11(3)7-8-13-15-12(9-18-13)14(16)17/h5,11-13,15H,4,6-9H2,1-3H3,(H,16,17)/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.425 g/mol  logS: -4.30327  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558044  Sterimol/B1: 2.00087  Sterimol/B2: 3.22878  Sterimol/B3: 3.56628
  Sterimol/B4: 6.25967  Sterimol/L: 18.5024 
 
 Surface and Volume Properties
  Accessible surface: 552.608  Positive charged surface: 379.212  Negative charged surface: 173.396  Volume: 280.5
  Hydrophobic surface: 372.749  Hydrophilic surface: 179.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02477412
NCID-ZINC05575300