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PUBCHEM-ZINC03639469

 MMsINC code: MMs03030853
Type: Neutral
Formula: C3H9NO3S2
SMILES:   S(S(O)(=O)=O)CC(N)C
InChI:   InChI=1/C3H9NO3S2/c1-3(4)2-8-9(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.241 g/mol  logS: -0.73346  SlogP: -0.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239806  Sterimol/B1: 2.47757  Sterimol/B2: 2.90801  Sterimol/B3: 3.60199
  Sterimol/B4: 4.35019  Sterimol/L: 9.93929 
 
 Surface and Volume Properties
  Accessible surface: 322.354  Positive charged surface: 171.227  Negative charged surface: 151.127  Volume: 130.125
  Hydrophobic surface: 88.774  Hydrophilic surface: 233.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.