ACDBLOCKS-ZINC03750852

MMsINC code: MMs00001793

• Type: Neutral
• Formula: C₆H₅ClO₂S
• 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)

Potential Energy
Epot(MMFF94)=15.0873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.623 g/mol
• logS: -2.26797
• SlogP: 2.02857
• Reactive groups: 0

Topological Properties

• Globularity: 0.114762
• Sterimol/B1: 2.49581
• Sterimol/B2: 3.0285
• Sterimol/B3: 3.24476
• Sterimol/B4: 4.67899
• Sterimol/L: 11.4268

Surface and Volume Properties

• Accessible surface: 334.711
• Positive charged surface: 137.31
• Negative charged surface: 197.4
• Volume: 140.375
• Hydrophobic surface: 238.296
• Hydrophilic surface: 96.415

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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