PUBCHEM-ZINC00335010

MMsINC code: MMs02657541

• Type: Neutral
• Formula: C₇H₇NO₂S
• SMILES: S(C)c1cc(ncc1)C(O)=O
• InChI: InChI=1/C7H7NO2S/c1-11-5-2-3-8-6(4-5)7(9)10/h2-4H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=34.0738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.204 g/mol
• logS: -1.27046
• SlogP: 1.5017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0119725
• Sterimol/B1: 2.37457
• Sterimol/B2: 2.37554
• Sterimol/B3: 3.29286
• Sterimol/B4: 4.78893
• Sterimol/L: 12.1772

Surface and Volume Properties

• Accessible surface: 343.232
• Positive charged surface: 190.488
• Negative charged surface: 152.743
• Volume: 149
• Hydrophobic surface: 179.054
• Hydrophilic surface: 164.178

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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