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PUBCHEM-ZINC04671640

 MMsINC code: MMs03151317
Type: Neutral
Formula: C14H9NO6S
SMILES:   S(c1ccccc1C(O)=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C14H9NO6S/c16-13(17)8-5-6-12(10(7-8)15(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=96.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.293 g/mol  logS: -4.95917  SlogP: 3.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126572  Sterimol/B1: 2.47154  Sterimol/B2: 3.76048  Sterimol/B3: 5.18646
  Sterimol/B4: 6.47032  Sterimol/L: 14.8253 
 
 Surface and Volume Properties
  Accessible surface: 490.828  Positive charged surface: 230.525  Negative charged surface: 260.303  Volume: 257.125
  Hydrophobic surface: 227.784  Hydrophilic surface: 263.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03151318
PUBCHEM-ZINC04671640