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NCID-ZINC01751575

 MMsINC code: MMs02362326
Type: Neutral
Formula: C10H19NO3S
SMILES:   S(C(CC)C(=O)N)C(CCCC)C(O)=O
InChI:   InChI=1/C10H19NO3S/c1-3-5-6-8(10(13)14)15-7(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H2,11,12)(H,13,14)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=31.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.332 g/mol  logS: -2.94522  SlogP: 1.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719306  Sterimol/B1: 2.73061  Sterimol/B2: 3.20562  Sterimol/B3: 4.15893
  Sterimol/B4: 6.38303  Sterimol/L: 13.285 
 
 Surface and Volume Properties
  Accessible surface: 455.68  Positive charged surface: 319.059  Negative charged surface: 136.621  Volume: 226.5
  Hydrophobic surface: 247.935  Hydrophilic surface: 207.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02362327
NCID-ZINC01751575