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NCID-ZINC01751549

 MMsINC code: MMs02362300
Type: Neutral
Formula: C9H17NO3S
SMILES:   S(C(CCCC)C(O)=O)C(C(=O)N)C
InChI:   InChI=1/C9H17NO3S/c1-3-4-5-7(9(12)13)14-6(2)8(10)11/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=28.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -2.74345  SlogP: 1.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102797  Sterimol/B1: 2.24616  Sterimol/B2: 3.37187  Sterimol/B3: 3.56641
  Sterimol/B4: 6.72063  Sterimol/L: 13.5351 
 
 Surface and Volume Properties
  Accessible surface: 443.232  Positive charged surface: 292.14  Negative charged surface: 151.092  Volume: 210.25
  Hydrophobic surface: 202.051  Hydrophilic surface: 241.181
 
 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


MMs02362301
NCID-ZINC01751549