ACROSORGANICS-ZINC00004726

MMsINC code: MMs00002727

• Type: Ionized
• Formula: C₆H₅ClNO₂S-
• SMILES: Clc1ccc(S(=O)([O-])=[NH])cc1
• InChI: InChI=1/C6H5ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H-,8,9,10)/q-1

Potential Energy
Epot(MMFF94)=21.6987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.63 g/mol
• logS: -2.37017
• SlogP: 1.3116
• Reactive groups: 0

Topological Properties

• Globularity: 0.093448
• Sterimol/B1: 2.45013
• Sterimol/B2: 2.83776
• Sterimol/B3: 3.28488
• Sterimol/B4: 4.94933
• Sterimol/L: 10.9536

Surface and Volume Properties

• Accessible surface: 338.308
• Positive charged surface: 102.536
• Negative charged surface: 235.772
• Volume: 146.375
• Hydrophobic surface: 233.37
• Hydrophilic surface: 104.938

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