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PUBCHEM-ZINC05849776

 MMsINC code: MMs03416062
Type: Neutral
Formula: C6H13NO3S2
SMILES:   S(O)(=O)(=O)C1CC(N)CCC1S
InChI:   InChI=1/C6H13NO3S2/c7-4-1-2-5(11)6(3-4)12(8,9)10/h4-6,11H,1-3,7H2,(H,8,9,10)/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=18.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.306 g/mol  logS: -1.04506  SlogP: -0.5133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268827  Sterimol/B1: 2.96933  Sterimol/B2: 3.53944  Sterimol/B3: 3.87482
  Sterimol/B4: 4.4159  Sterimol/L: 9.96379 
 
 Surface and Volume Properties
  Accessible surface: 349.74  Positive charged surface: 210.349  Negative charged surface: 139.39  Volume: 169.125
  Hydrophobic surface: 165.82  Hydrophilic surface: 183.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.