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NCID-ZINC01624305

 MMsINC code: MMs02271366
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O6S/c15-11-3-5-12(6-4-11)23(21,22)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=92.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.77398  SlogP: 2.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242438  Sterimol/B1: 2.47126  Sterimol/B2: 2.7221  Sterimol/B3: 3.6968
  Sterimol/B4: 6.50956  Sterimol/L: 17.1628 
 
 Surface and Volume Properties
  Accessible surface: 518.395  Positive charged surface: 255.385  Negative charged surface: 263.01  Volume: 272.5
  Hydrophobic surface: 253.434  Hydrophilic surface: 264.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02271367
NCID-ZINC01624305