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MAYBRIDGE-ZINC04344786

 MMsINC code: MMs02169959
Type: Ionized
Formula: C11H14NO3S2-
SMILES:   s1cccc1C(=O)NC(CC(=O)[O-])CCSC
InChI:   InChI=1/C11H15NO3S2/c1-16-6-4-8(7-10(13)14)12-11(15)9-3-2-5-17-9/h2-3,5,8H,4,6-7H2,1H3,(H,12,15)(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=6.94164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.369 g/mol  logS: -2.66954  SlogP: 0.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1089  Sterimol/B1: 2.28696  Sterimol/B2: 3.15479  Sterimol/B3: 3.77989
  Sterimol/B4: 9.85292  Sterimol/L: 12.3161 
 
 Surface and Volume Properties
  Accessible surface: 496.48  Positive charged surface: 229.767  Negative charged surface: 266.714  Volume: 244.375
  Hydrophobic surface: 332.533  Hydrophilic surface: 163.947
 
 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:


MMs02169958
MAYBRIDGE-ZINC04344786