ACROSORGANICS-ZINC00125451

MMsINC code: MMs00004332

• Type: Neutral
• Formula: C₅H₃ClO₂S
• SMILES: Clc1sc(cc1)C(O)=O
• InChI: InChI=1/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)

Potential Energy
Epot(MMFF94)=7.41551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.596 g/mol
• logS: -2.2065
• SlogP: 2.0997
• Reactive groups: 0

Topological Properties

• Globularity: 2.58823e-07
• Sterimol/B1: 2.18309
• Sterimol/B2: 2.18691
• Sterimol/B3: 2.52623
• Sterimol/B4: 4.74072
• Sterimol/L: 10.46

Surface and Volume Properties

• Accessible surface: 302.686
• Positive charged surface: 95.8232
• Negative charged surface: 206.863
• Volume: 123.5
• Hydrophobic surface: 202.356
• Hydrophilic surface: 100.33

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