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IFLAB-ZINC01239571

 MMsINC code: MMs01983854
Type: Neutral
Formula: C7H9NO3S2
SMILES:   S1CC(=O)N(C(CC)C(O)=O)C1=S
InChI:   InChI=1/C7H9NO3S2/c1-2-4(6(10)11)8-5(9)3-13-7(8)12/h4H,2-3H2,1H3,(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.285 g/mol  logS: -3.01921  SlogP: 0.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270072  Sterimol/B1: 2.26157  Sterimol/B2: 3.7512  Sterimol/B3: 4.75221
  Sterimol/B4: 6.44693  Sterimol/L: 9.57773 
 
 Surface and Volume Properties
  Accessible surface: 365.344  Positive charged surface: 176.369  Negative charged surface: 188.974  Volume: 177.5
  Hydrophobic surface: 131.88  Hydrophilic surface: 233.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01983855
IFLAB-ZINC01239571