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NCID-ZINC01687006

 MMsINC code: MMs02319771
Type: Neutral
Formula: C12H8N2O4S
SMILES:   S(c1ccccc1C(O)=O)c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O4S/c15-12(16)9-3-1-2-4-10(9)19-11-6-5-8(7-13-11)14(17)18/h1-7H,(H,15,16)

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Potential Energy
Epot(MMFF94)=68.6036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.272 g/mol  logS: -4.04289  SlogP: 2.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185119  Sterimol/B1: 3.50376  Sterimol/B2: 3.56803  Sterimol/B3: 5.15357
  Sterimol/B4: 5.84926  Sterimol/L: 13.4173 
 
 Surface and Volume Properties
  Accessible surface: 455.974  Positive charged surface: 219.123  Negative charged surface: 236.851  Volume: 229
  Hydrophobic surface: 264.927  Hydrophilic surface: 191.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02319772
NCID-ZINC01687006