PUBCHEM-ZINC03652131

MMsINC code: MMs03034361

• Type: Neutral
• Formula: C₆H₅NO₇S
• SMILES: S(Oc1ccc(O)cc1[N+](=O)[O-])(O)(=O)=O
• InChI: InChI=1/C6H5NO7S/c8-4-1-2-6(14-15(11,12)13)5(3-4)7(9)10/h1-3,8H,(H,11,12,13)

Potential Energy
Epot(MMFF94)=49.1257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.172 g/mol
• logS: -1.99601
• SlogP: -0.0837
• Reactive groups: 0

Topological Properties

• Globularity: 0.078841
• Sterimol/B1: 2.68513
• Sterimol/B2: 2.79956
• Sterimol/B3: 2.88617
• Sterimol/B4: 6.25632
• Sterimol/L: 11.1234

Surface and Volume Properties

• Accessible surface: 357.728
• Positive charged surface: 144.349
• Negative charged surface: 213.378
• Volume: 157.75
• Hydrophobic surface: 118.65
• Hydrophilic surface: 239.078

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