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PUBCHEM-ZINC05887657

 MMsINC code: MMs03429873
Type: Neutral
Formula: C6H9NO2S
SMILES:   SC1CC(=O)N(CC)C1=O
InChI:   InChI=1/C6H9NO2S/c1-2-7-5(8)3-4(10)6(7)9/h4,10H,2-3H2,1H3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.20546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.39086  SlogP: 0.0636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170104  Sterimol/B1: 2.67634  Sterimol/B2: 3.31325  Sterimol/B3: 3.55762
  Sterimol/B4: 4.56585  Sterimol/L: 9.83576 
 
 Surface and Volume Properties
  Accessible surface: 328.193  Positive charged surface: 188.665  Negative charged surface: 139.528  Volume: 141.375
  Hydrophobic surface: 180.121  Hydrophilic surface: 148.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.