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PUBCHEM-ZINC05178957

 MMsINC code: MMs03221143
Type: Neutral
Formula: C3H7NO5S2
SMILES:   SCC(N)C(OS(O)(=O)=O)=O
InChI:   InChI=1/C3H7NO5S2/c4-2(1-10)3(5)9-11(6,7)8/h2,10H,1,4H2,(H,6,7,8)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=4.95025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.223 g/mol  logS: -0.811  SlogP: -1.9762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114424  Sterimol/B1: 2.55579  Sterimol/B2: 2.5734  Sterimol/B3: 3.35463
  Sterimol/B4: 4.60365  Sterimol/L: 10.9706 
 
 Surface and Volume Properties
  Accessible surface: 350  Positive charged surface: 169.42  Negative charged surface: 180.58  Volume: 140.375
  Hydrophobic surface: 82.5392  Hydrophilic surface: 267.4608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03221144
PUBCHEM-ZINC05178957