RSCI-ZINC00165857

MMsINC code: MMs03911587

• Type: Ionized
• Formula: C₇H₄ClO₂S-
• SMILES: Clc1ccsc1\C=C\C(=O)[O-]
• InChI: InChI=1/C7H5ClO2S/c8-5-3-4-11-6(5)1-2-7(9)10/h1-4H,(H,9,10)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=10.1565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.626 g/mol
• logS: -2.66151
• SlogP: 1.1646
• Reactive groups: 0

Topological Properties

• Globularity: 0.00710294
• Sterimol/B1: 2.25182
• Sterimol/B2: 2.52559
• Sterimol/B3: 3.99395
• Sterimol/B4: 4.41665
• Sterimol/L: 11.2566

Surface and Volume Properties

• Accessible surface: 344.645
• Positive charged surface: 96.5607
• Negative charged surface: 248.084
• Volume: 150.125
• Hydrophobic surface: 232.009
• Hydrophilic surface: 112.636

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