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PUBCHEM-ZINC05527652

 MMsINC code: MMs03298317
Type: Neutral
Formula: C10H13NO3S2
SMILES:   s1cccc1C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C10H13NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -2.52717  SlogP: 1.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834991  Sterimol/B1: 2.08953  Sterimol/B2: 3.13939  Sterimol/B3: 3.70546
  Sterimol/B4: 8.79338  Sterimol/L: 13.547 
 
 Surface and Volume Properties
  Accessible surface: 473.027  Positive charged surface: 234.849  Negative charged surface: 238.178  Volume: 228.625
  Hydrophobic surface: 313.556  Hydrophilic surface: 159.471
 
 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


MMs03298318
PUBCHEM-ZINC05527652