PUBCHEM-ZINC00335010

MMsINC code: MMs02657542

• Type: Ionized
• Formula: C₇H₆NO₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=43.6417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.196 g/mol
• logS: -1.53091
• SlogP: 0.167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0509294
• Sterimol/B1: 2.40462
• Sterimol/B2: 3.26055
• Sterimol/B3: 3.61836
• Sterimol/B4: 5.14044
• Sterimol/L: 11.4343

Surface and Volume Properties

• Accessible surface: 340.406
• Positive charged surface: 165.86
• Negative charged surface: 174.546
• Volume: 147.5
• Hydrophobic surface: 190.317
• Hydrophilic surface: 150.089

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