PUBCHEM-ZINC03650185

MMsINC code: MMs03033758

• Type: Neutral
• Formula: C₆H₅NO₃S
• SMILES: s1cc(nc1C(=O)C)C(O)=O
• InChI: InChI=1/C6H5NO3S/c1-3(8)5-7-4(2-11-5)6(9)10/h2H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=33.5864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.176 g/mol
• logS: -0.52092
• SlogP: 1.0439
• Reactive groups: 0

Topological Properties

• Globularity: 0.0137151
• Sterimol/B1: 2.19176
• Sterimol/B2: 2.51222
• Sterimol/B3: 3.70295
• Sterimol/B4: 3.94211
• Sterimol/L: 11.0661

Surface and Volume Properties

• Accessible surface: 335.283
• Positive charged surface: 156.61
• Negative charged surface: 178.674
• Volume: 137.25
• Hydrophobic surface: 165.606
• Hydrophilic surface: 169.677

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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