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NCID-ZINC01752274

 MMsINC code: MMs02362596
Type: Neutral
Formula: C11H21NO3S
SMILES:   S(C(CCCCC)(CC)C(O)=O)CC(=O)N
InChI:   InChI=1/C11H21NO3S/c1-3-5-6-7-11(4-2,10(14)15)16-8-9(12)13/h3-8H2,1-2H3,(H2,12,13)(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.359 g/mol  logS: -3.46044  SlogP: 2.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137944  Sterimol/B1: 3.00356  Sterimol/B2: 3.27957  Sterimol/B3: 5.112
  Sterimol/B4: 5.81188  Sterimol/L: 14.3815 
 
 Surface and Volume Properties
  Accessible surface: 485.685  Positive charged surface: 337.833  Negative charged surface: 147.852  Volume: 242.125
  Hydrophobic surface: 251.001  Hydrophilic surface: 234.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02362597
NCID-ZINC01752274