ALFAAESAR-ZINC00295271

MMsINC code: MMs00020756

• Type: Ionized
• Formula: C₆H₅ClNO₂S-
• SMILES: Clc1ccccc1S(=O)([O-])=[NH]
• InChI: InChI=1/C6H5ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H-,8,9,10)/q-1

Potential Energy
Epot(MMFF94)=23.1309 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: 0.0711164
• Sterimol/B1: 2.68227
• Sterimol/B2: 3.08178
• Sterimol/B3: 3.36919
• Sterimol/B4: 5.69415
• Sterimol/L: 9.83191

Surface and Volume Properties

• Accessible surface: 325.468
• Positive charged surface: 99.8497
• Negative charged surface: 225.619
• Volume: 146.625
• Hydrophobic surface: 222.897
• Hydrophilic surface: 102.571

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