ACROSORGANICS-ZINC00330150

MMsINC code: MMs00006671

• Type: Ionized
• Formula: C₆H₆NO₂S-
• SMILES: S(=O)([O-])(=[NH])c1ccccc1
• InChI: InChI=1/C6H6NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H-,7,8,9)/q-1

Potential Energy
Epot(MMFF94)=22.9053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.185 g/mol
• logS: -1.63588
• SlogP: 0.6582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0995588
• Sterimol/B1: 2.96339
• Sterimol/B2: 3.16217
• Sterimol/B3: 3.62233
• Sterimol/B4: 3.78401
• Sterimol/L: 9.77321

Surface and Volume Properties

• Accessible surface: 312.172
• Positive charged surface: 125.007
• Negative charged surface: 187.164
• Volume: 131.75
• Hydrophobic surface: 206.841
• Hydrophilic surface: 105.331

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