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PUBCHEM-ZINC05527652

 MMsINC code: MMs03298318
Type: Ionized
Formula: C10H12NO3S2-
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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -2.78762  SlogP: 0.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870447  Sterimol/B1: 2.04117  Sterimol/B2: 2.83787  Sterimol/B3: 3.72595
  Sterimol/B4: 8.41254  Sterimol/L: 12.8126 
 
 Surface and Volume Properties
  Accessible surface: 467.692  Positive charged surface: 209.039  Negative charged surface: 258.653  Volume: 225.625
  Hydrophobic surface: 313.044  Hydrophilic surface: 154.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03298317
PUBCHEM-ZINC05527652