NCID-ZINC01615363

MMsINC code: MMs02265044

• Type: Neutral
• Formula: C₄H₇ClO₂S
• SMILES: ClCCSCC(O)=O
• InChI: InChI=1/C4H7ClO2S/c5-1-2-8-3-4(6)7/h1-3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=16.4587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.617 g/mol
• logS: -1.34354
• SlogP: 1.043
• Reactive groups: 1

Topological Properties

• Globularity: 0.0464184
• Sterimol/B1: 2.29257
• Sterimol/B2: 2.3751
• Sterimol/B3: 2.37535
• Sterimol/B4: 3.65947
• Sterimol/L: 12.1742

Surface and Volume Properties

• Accessible surface: 325.098
• Positive charged surface: 172.271
• Negative charged surface: 152.827
• Volume: 128.125
• Hydrophobic surface: 122.683
• Hydrophilic surface: 202.415

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