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PUBCHEM-ZINC02904719

 MMsINC code: MMs02956914
Type: Neutral
Formula: C12H8N2O6S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C12H8N2O6S2/c15-8-2-1-6(3-7(8)14(19)20)4-9-11(18)13(5-10(16)17)12(21)22-9/h1-4,15H,5H2,(H,16,17)/b9-4-

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Potential Energy
Epot(MMFF94)=85.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.336 g/mol  logS: -4.66207  SlogP: 1.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028531  Sterimol/B1: 2.53192  Sterimol/B2: 3.11432  Sterimol/B3: 3.17161
  Sterimol/B4: 7.18544  Sterimol/L: 15.6297 
 
 Surface and Volume Properties
  Accessible surface: 504.707  Positive charged surface: 204.293  Negative charged surface: 300.414  Volume: 259.25
  Hydrophobic surface: 165.597  Hydrophilic surface: 339.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02956915
PUBCHEM-ZINC02904719