PUBCHEM-ZINC02046780

MMsINC code: MMs02865113

• Type: Neutral
• Formula: C₇H₅NO₄S
• SMILES: Sc1cc(C(O)=O)c([N+](=O)[O-])cc1
• InChI: InChI=1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

Potential Energy
Epot(MMFF94)=45.1799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.186 g/mol
• logS: -3.16249
• SlogP: 1.5817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431675
• Sterimol/B1: 2.24737
• Sterimol/B2: 3.10343
• Sterimol/B3: 3.88084
• Sterimol/B4: 4.73461
• Sterimol/L: 10.1781

Surface and Volume Properties

• Accessible surface: 353.975
• Positive charged surface: 142.112
• Negative charged surface: 211.864
• Volume: 153.625
• Hydrophobic surface: 143.909
• Hydrophilic surface: 210.066

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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