NCID-ZINC01621571

MMsINC code: MMs02269450

• Type: Neutral
• Formula: C₆H₉ClO₃S
• SMILES: ClCCSC(=O)CCC(O)=O
• InChI: InChI=1/C6H9ClO3S/c7-3-4-11-6(10)2-1-5(8)9/h1-4H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-2.43972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.654 g/mol
• logS: -1.49469
• SlogP: 1.3498
• Reactive groups: 1

Topological Properties

• Globularity: 0.0299285
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37557
• Sterimol/B3: 2.49419
• Sterimol/B4: 3.62927
• Sterimol/L: 14.4472

Surface and Volume Properties

• Accessible surface: 386.495
• Positive charged surface: 202.068
• Negative charged surface: 184.426
• Volume: 161.75
• Hydrophobic surface: 152.987
• Hydrophilic surface: 233.508

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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