ACROSORGANICS-ZINC00167212

MMsINC code: MMs00006416

• Type: Neutral
• Formula: C₆H₆BrNO₂S
• SMILES: Brc1cc(S(=O)(=O)N)ccc1
• InChI: InChI=1/C6H6BrNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=-4.06922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.089 g/mol
• logS: -2.70188
• SlogP: 1.0965
• Reactive groups: 0

Topological Properties

• Globularity: 0.10452
• Sterimol/B1: 2.44744
• Sterimol/B2: 2.92201
• Sterimol/B3: 3.10429
• Sterimol/B4: 6.14098
• Sterimol/L: 10.0579

Surface and Volume Properties

• Accessible surface: 355.348
• Positive charged surface: 124.994
• Negative charged surface: 230.353
• Volume: 158.125
• Hydrophobic surface: 223.041
• Hydrophilic surface: 132.307

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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