PUBCHEM-ZINC02379148

MMsINC code: MMs02885800

• Type: Ionized
• Formula: C₆H₄NO₂S-
• SMILES: Sc1cccnc1C(=O)[O-]
• InChI: InChI=1/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=47.0154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.169 g/mol
• logS: -1.52749
• SlogP: -0.2662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0104712
• Sterimol/B1: 2.25101
• Sterimol/B2: 2.39369
• Sterimol/B3: 4.1272
• Sterimol/B4: 4.19919
• Sterimol/L: 9.36573

Surface and Volume Properties

• Accessible surface: 301.082
• Positive charged surface: 131.46
• Negative charged surface: 169.622
• Volume: 128.5
• Hydrophobic surface: 147.069
• Hydrophilic surface: 154.013

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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