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PUBCHEM-ZINC04529685

 MMsINC code: MMs03129187
Type: Neutral
Formula: C6H9NO4S2
SMILES:   S(C(=S)N(CC(O)=O)CC(O)=O)C
InChI:   InChI=1/C6H9NO4S2/c1-13-6(12)7(2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=46.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.273 g/mol  logS: -2.16854  SlogP: 0.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144029  Sterimol/B1: 3.00399  Sterimol/B2: 3.25483  Sterimol/B3: 3.50587
  Sterimol/B4: 6.84969  Sterimol/L: 11.0797 
 
 Surface and Volume Properties
  Accessible surface: 387.903  Positive charged surface: 199.791  Negative charged surface: 188.113  Volume: 180.875
  Hydrophobic surface: 121.051  Hydrophilic surface: 266.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03129188
PUBCHEM-ZINC04529685