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KEYORGANICS-ZINC02576482

 MMsINC code: MMs02110965
Type: Neutral
Formula: C9H17NO4S
SMILES:   S1(=O)(=O)CCN(CC1)C(C(C)C)C(O)=O
InChI:   InChI=1/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.304 g/mol  logS: -0.47503  SlogP: -0.174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213344  Sterimol/B1: 3.39376  Sterimol/B2: 3.71454  Sterimol/B3: 3.98524
  Sterimol/B4: 4.69009  Sterimol/L: 11.8196 
 
 Surface and Volume Properties
  Accessible surface: 398.804  Positive charged surface: 252.541  Negative charged surface: 146.263  Volume: 208.875
  Hydrophobic surface: 222.804  Hydrophilic surface: 176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.