ACROSORGANICS-ZINC02567980

MMsINC code: MMs00014521

• Type: Ionized
• Formula: C₇H₈NO₂S-
• SMILES: S(=O)([O-])(=[NH])c1ccccc1C
• InChI: InChI=1/C7H8NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H-,8,9,10)/q-1

Potential Energy
Epot(MMFF94)=28.9952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.212 g/mol
• logS: -1.79635
• SlogP: 0.96662
• Reactive groups: 0

Topological Properties

• Globularity: 0.10692
• Sterimol/B1: 2.46104
• Sterimol/B2: 2.89575
• Sterimol/B3: 3.41836
• Sterimol/B4: 6.27158
• Sterimol/L: 9.53295

Surface and Volume Properties

• Accessible surface: 330.544
• Positive charged surface: 137.781
• Negative charged surface: 192.763
• Volume: 149.25
• Hydrophobic surface: 230.62
• Hydrophilic surface: 99.924

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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