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CHEMBRIDGE-ZINC02290713

 MMsINC code: MMs00706301
Type: Ionized
Formula: C12H12N2O4S2-2
SMILES:   S(CC(NC(=S)Nc1ccccc1)C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C12H14N2O4S2/c15-10(16)7-20-6-9(11(17)18)14-12(19)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/p-2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=73.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.37 g/mol  logS: -4.14929  SlogP: -1.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298055  Sterimol/B1: 3.39151  Sterimol/B2: 3.94223  Sterimol/B3: 4.54761
  Sterimol/B4: 6.5547  Sterimol/L: 15.789 
 
 Surface and Volume Properties
  Accessible surface: 536.029  Positive charged surface: 226.769  Negative charged surface: 309.26  Volume: 270.5
  Hydrophobic surface: 260.759  Hydrophilic surface: 275.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00706300
CHEMBRIDGE-ZINC02290713