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PUBCHEM-ZINC06019745

 MMsINC code: MMs03494976
Type: Ionized
Formula: C10H12NO3S2-
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)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=27.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -2.6347  SlogP: 0.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835211  Sterimol/B1: 2.02255  Sterimol/B2: 2.95864  Sterimol/B3: 3.58128
  Sterimol/B4: 8.29688  Sterimol/L: 12.9527 
 
 Surface and Volume Properties
  Accessible surface: 473.002  Positive charged surface: 199.864  Negative charged surface: 273.138  Volume: 225.75
  Hydrophobic surface: 318.149  Hydrophilic surface: 154.853
 
 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:


MMs03494975
PUBCHEM-ZINC06019745