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PUBCHEM-ZINC06019745

 MMsINC code: MMs03494975
Type: Neutral
Formula: C10H13NO3S2
SMILES:   s1cc(cc1)C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C10H13NO3S2/c1-15-4-3-8(10(13)14)11-9(12)7-2-5-16-6-7/h2,5-6,8H,3-4H2,1H3,(H,11,12)(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=28.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -2.37425  SlogP: 1.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923825  Sterimol/B1: 2.15472  Sterimol/B2: 3.07895  Sterimol/B3: 3.77653
  Sterimol/B4: 8.54436  Sterimol/L: 13.746 
 
 Surface and Volume Properties
  Accessible surface: 481.621  Positive charged surface: 226.876  Negative charged surface: 254.745  Volume: 229.125
  Hydrophobic surface: 320.704  Hydrophilic surface: 160.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03494976
PUBCHEM-ZINC06019745