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PUBCHEM-ZINC03669758

 MMsINC code: MMs03037475
Type: Neutral
Formula: C13H10N2O4S
SMILES:   s1cccc1C(NOC(=O)c1cc([N+](=O)[O-])ccc1)=C
InChI:   InChI=1/C13H10N2O4S/c1-9(12-6-3-7-20-12)14-19-13(16)10-4-2-5-11(8-10)15(17)18/h2-8,14H,1H2

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Potential Energy
Epot(MMFF94)=107.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -4.39048  SlogP: 2.9886  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.63851e-07  Sterimol/B1: 2.17592  Sterimol/B2: 2.19408  Sterimol/B3: 2.4564
  Sterimol/B4: 6.3556  Sterimol/L: 17.3106 
 
 Surface and Volume Properties
  Accessible surface: 505.339  Positive charged surface: 180.64  Negative charged surface: 324.699  Volume: 250
  Hydrophobic surface: 333.865  Hydrophilic surface: 171.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.