KEYORGANICS-ZINC01396995

MMsINC code: MMs02103811

• Type: Ionized
• Formula: C₆H₅O₃S-
• SMILES: s1ccc(OC)c1C(=O)[O-]
• InChI: InChI=1/C6H6O3S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=23.9645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.169 g/mol
• logS: -1.47178
• SlogP: 0.1202
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644609
• Sterimol/B1: 2.63973
• Sterimol/B2: 2.7922
• Sterimol/B3: 3.55681
• Sterimol/B4: 5.34743
• Sterimol/L: 8.97568

Surface and Volume Properties

• Accessible surface: 313.15
• Positive charged surface: 147.245
• Negative charged surface: 165.905
• Volume: 129.875
• Hydrophobic surface: 219.219
• Hydrophilic surface: 93.931

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