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PUBCHEM-ZINC02765052

 MMsINC code: MMs02919885
Type: Neutral
Formula: C12H14N2O6S2
SMILES:   S(CCO)c1cc(NC(=O)CSCC(O)=O)cc([N+](=O)[O-])c1
InChI:   InChI=1/C12H14N2O6S2/c15-1-2-22-10-4-8(3-9(5-10)14(19)20)13-11(16)6-21-7-12(17)18/h3-5,15H,1-2,6-7H2,(H,13,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=88.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.384 g/mol  logS: -4.18378  SlogP: 1.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159166  Sterimol/B1: 2.63478  Sterimol/B2: 2.85641  Sterimol/B3: 3.96144
  Sterimol/B4: 7.19542  Sterimol/L: 18.8647 
 
 Surface and Volume Properties
  Accessible surface: 582.342  Positive charged surface: 319.029  Negative charged surface: 263.313  Volume: 281.5
  Hydrophobic surface: 238.276  Hydrophilic surface: 344.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02919886
PUBCHEM-ZINC02765052