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NCID-ZINC04776082

 MMsINC code: MMs02404608
Type: Neutral
Formula: C9H17NO3S
SMILES:   S1(=O)(=O)CC(N2CCOCC2)C1(C)C
InChI:   InChI=1/C9H17NO3S/c1-9(2)8(7-14(9,11)12)10-3-5-13-6-4-10/h8H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -0.69434  SlogP: -0.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229554  Sterimol/B1: 2.41393  Sterimol/B2: 2.45391  Sterimol/B3: 4.38356
  Sterimol/B4: 5.68637  Sterimol/L: 10.8126 
 
 Surface and Volume Properties
  Accessible surface: 387.751  Positive charged surface: 240.469  Negative charged surface: 110.475  Volume: 199.75
  Hydrophobic surface: 270.801  Hydrophilic surface: 116.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.