PUBCHEM-ZINC03652131

MMsINC code: MMs03034362

• Type: Ionized
• Formula: C₆H₄NO₇S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=36.2292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.164 g/mol
• logS: -2.06753
• SlogP: 0.1394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0772074
• Sterimol/B1: 2.72271
• Sterimol/B2: 2.86513
• Sterimol/B3: 3.4994
• Sterimol/B4: 6.16254
• Sterimol/L: 11.3058

Surface and Volume Properties

• Accessible surface: 359.653
• Positive charged surface: 105.659
• Negative charged surface: 253.995
• Volume: 157
• Hydrophobic surface: 117.269
• Hydrophilic surface: 242.384

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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