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PUBCHEM-ZINC02765052

 MMsINC code: MMs02919886
Type: Ionized
Formula: C12H13N2O6S2-
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)/p-1

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Potential Energy
Epot(MMFF94)=65.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.376 g/mol  logS: -4.44423  SlogP: 0.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226966  Sterimol/B1: 2.62107  Sterimol/B2: 3.35309  Sterimol/B3: 4.63241
  Sterimol/B4: 7.04707  Sterimol/L: 16.9591 
 
 Surface and Volume Properties
  Accessible surface: 578.666  Positive charged surface: 270.761  Negative charged surface: 307.905  Volume: 282.625
  Hydrophobic surface: 243.002  Hydrophilic surface: 335.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02919885
PUBCHEM-ZINC02765052