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PUBCHEM-ZINC05668294

 MMsINC code: MMs03340895
Type: Neutral
Formula: C6H12N2O3S2
SMILES:   S1CCC(NS(=O)(=O)N(C)C)C1=O
InChI:   InChI=1/C6H12N2O3S2/c1-8(2)13(10,11)7-5-3-4-12-6(5)9/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-19.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.305 g/mol  logS: -0.90167  SlogP: -0.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175154  Sterimol/B1: 2.48088  Sterimol/B2: 3.96209  Sterimol/B3: 4.13908
  Sterimol/B4: 4.86109  Sterimol/L: 11.0876 
 
 Surface and Volume Properties
  Accessible surface: 372.884  Positive charged surface: 245.564  Negative charged surface: 127.32  Volume: 183.875
  Hydrophobic surface: 225.165  Hydrophilic surface: 147.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.