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PUBCHEM-ZINC02387130

 MMsINC code: MMs02886616
Type: Neutral
Formula: C10H13NO4S2
SMILES:   S(SCCOC(=O)c1ccc(N)cc1)(=O)(=O)C
InChI:   InChI=1/C10H13NO4S2/c1-17(13,14)16-7-6-15-10(12)8-2-4-9(11)5-3-8/h2-5H,6-7,11H2,1H3

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Potential Energy
Epot(MMFF94)=49.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.349 g/mol  logS: -2.70246  SlogP: 1.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519294  Sterimol/B1: 2.52065  Sterimol/B2: 2.7774  Sterimol/B3: 4.86396
  Sterimol/B4: 4.94332  Sterimol/L: 15.7781 
 
 Surface and Volume Properties
  Accessible surface: 484.987  Positive charged surface: 260.553  Negative charged surface: 224.434  Volume: 231
  Hydrophobic surface: 282.834  Hydrophilic surface: 202.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.