ACROSORGANICS-ZINC00167212

MMsINC code: MMs00006417

• Type: Ionized
• Formula: C₆H₅BrNO₂S-
• SMILES: Brc1cc(S(=O)([O-])=[NH])ccc1
• InChI: InChI=1/C6H5BrNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H-,8,9,10)/q-1

Potential Energy
Epot(MMFF94)=20.1141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.081 g/mol
• logS: -2.72627
• SlogP: 1.4207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0961702
• Sterimol/B1: 2.43006
• Sterimol/B2: 2.99123
• Sterimol/B3: 3.15419
• Sterimol/B4: 6.20318
• Sterimol/L: 9.78099

Surface and Volume Properties

• Accessible surface: 349.433
• Positive charged surface: 95.9792
• Negative charged surface: 253.454
• Volume: 157.875
• Hydrophobic surface: 245.408
• Hydrophilic surface: 104.025

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