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NCID-ZINC01752081

 MMsINC code: MMs02362477
Type: Neutral
Formula: C10H19NO3S
SMILES:   S(C(CC)(CC)C(O)=O)C(CC)C(=O)N
InChI:   InChI=1/C10H19NO3S/c1-4-7(8(11)12)15-10(5-2,6-3)9(13)14/h7H,4-6H2,1-3H3,(H2,11,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=55.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.332 g/mol  logS: -2.44376  SlogP: 1.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238891  Sterimol/B1: 2.85502  Sterimol/B2: 2.9613  Sterimol/B3: 4.16641
  Sterimol/B4: 6.23167  Sterimol/L: 11.0974 
 
 Surface and Volume Properties
  Accessible surface: 421.881  Positive charged surface: 273.61  Negative charged surface: 148.271  Volume: 225.375
  Hydrophobic surface: 206.024  Hydrophilic surface: 215.857
 
 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


MMs02362478
NCID-ZINC01752081