NCID-ZINC01563955

MMsINC code: MMs02225692

• Type: Ionized
• Formula: C₇H₅O₃S-
• SMILES: Sc1cc(ccc1O)C(=O)[O-]
• InChI: InChI=1/C7H6O3S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,8,11H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=24.1194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.18 g/mol
• logS: -2.27076
• SlogP: 0.0444
• Reactive groups: 0

Topological Properties

• Globularity: 0.000871937
• Sterimol/B1: 2.097
• Sterimol/B2: 2.27657
• Sterimol/B3: 2.95819
• Sterimol/B4: 5.49128
• Sterimol/L: 10.0303

Surface and Volume Properties

• Accessible surface: 319.531
• Positive charged surface: 123.373
• Negative charged surface: 196.158
• Volume: 139.75
• Hydrophobic surface: 138.468
• Hydrophilic surface: 181.063

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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