ACROSORGANICS-ZINC00125451

MMsINC code: MMs00004333

• Type: Ionized
• Formula: C₅H₂ClO₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=12.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.588 g/mol
• logS: -2.46695
• SlogP: 0.765
• Reactive groups: 0

Topological Properties

• Globularity: 1.94587e-08
• Sterimol/B1: 2.18475
• Sterimol/B2: 2.18525
• Sterimol/B3: 2.46084
• Sterimol/B4: 4.737
• Sterimol/L: 9.90536

Surface and Volume Properties

• Accessible surface: 293.81
• Positive charged surface: 68.5311
• Negative charged surface: 225.279
• Volume: 119
• Hydrophobic surface: 203.503
• Hydrophilic surface: 90.307

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