ACDBLOCKS-ZINC03750852

MMsINC code: MMs00001794

• Type: Ionized
• Formula: C₆H₄ClO₂S-
• SMILES: Clc1sc(cc1)CC(=O)[O-]
• InChI: InChI=1/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=14.6775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.615 g/mol
• logS: -2.52842
• SlogP: 0.69387
• Reactive groups: 0

Topological Properties

• Globularity: 0.10311
• Sterimol/B1: 2.45836
• Sterimol/B2: 2.74875
• Sterimol/B3: 3.49261
• Sterimol/B4: 4.72919
• Sterimol/L: 10.3974

Surface and Volume Properties

• Accessible surface: 325.262
• Positive charged surface: 98.2908
• Negative charged surface: 226.971
• Volume: 138.5
• Hydrophobic surface: 236.594
• Hydrophilic surface: 88.668

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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