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PUBCHEM-ZINC05580981

 MMsINC code: MMs03313363
Type: Neutral
Formula: C14H12N2O5S
SMILES:   S(=O)(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O5S/c15-11-3-5-12(6-4-11)22(21)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=100.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -3.92346  SlogP: 2.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175345  Sterimol/B1: 2.42595  Sterimol/B2: 2.8017  Sterimol/B3: 3.2143
  Sterimol/B4: 6.55354  Sterimol/L: 17.169 
 
 Surface and Volume Properties
  Accessible surface: 514.294  Positive charged surface: 274.282  Negative charged surface: 240.011  Volume: 265
  Hydrophobic surface: 262.509  Hydrophilic surface: 251.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03313364
PUBCHEM-ZINC05580981