NCID-ZINC01621571

MMsINC code: MMs02269451

• Type: Ionized
• Formula: C₆H₈ClO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=3.19748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.646 g/mol
• logS: -1.75514
• SlogP: 0.0151
• Reactive groups: 1

Topological Properties

• Globularity: 0.0348426
• Sterimol/B1: 2.37536
• Sterimol/B2: 2.37584
• Sterimol/B3: 2.70045
• Sterimol/B4: 3.74876
• Sterimol/L: 14.096

Surface and Volume Properties

• Accessible surface: 378.094
• Positive charged surface: 172.584
• Negative charged surface: 205.51
• Volume: 160.625
• Hydrophobic surface: 143.353
• Hydrophilic surface: 234.741

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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