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PUBCHEM-ZINC01450950

 MMsINC code: MMs02806956
Type: Neutral
Formula: C13H12N2O5S2
SMILES:   S1\C(=C\c2oc([N+](=O)[O-])cc2)\C(=O)N(CC2OCCC2)C1=S
InChI:   InChI=1/C13H12N2O5S2/c16-12-10(6-8-3-4-11(20-8)15(17)18)22-13(21)14(12)7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2/b10-6+/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -5.78603  SlogP: 2.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655999  Sterimol/B1: 3.37021  Sterimol/B2: 3.44914  Sterimol/B3: 5.88402
  Sterimol/B4: 6.02507  Sterimol/L: 13.2789 
 
 Surface and Volume Properties
  Accessible surface: 525.897  Positive charged surface: 262.357  Negative charged surface: 263.54  Volume: 279.375
  Hydrophobic surface: 303.306  Hydrophilic surface: 222.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.