PUBCHEM-ZINC06062887

MMsINC code: MMs03518914

• Type: Neutral
• Formula: C₅H₅NO₂S
• SMILES: s1ccc(C(O)=O)c1N
• InChI: InChI=1/C5H5NO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=6.09942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.166 g/mol
• logS: -1.04017
• SlogP: 1.0285
• Reactive groups: 0

Topological Properties

• Globularity: 3.17385e-07
• Sterimol/B1: 2.1841
• Sterimol/B2: 2.1859
• Sterimol/B3: 2.55457
• Sterimol/B4: 5.56018
• Sterimol/L: 8.72723

Surface and Volume Properties

• Accessible surface: 292.383
• Positive charged surface: 144.173
• Negative charged surface: 148.209
• Volume: 118.625
• Hydrophobic surface: 147.27
• Hydrophilic surface: 145.113

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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