PUBCHEM-ZINC04542306

MMsINC code: MMs03131518

• Type: Ionized
• Formula: C₃H₆ClO₃S-
• SMILES: ClCCCS(=O)(=O)[O-]
• InChI: InChI=1/C3H7ClO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=4.92886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.597 g/mol
• logS: -0.64966
• SlogP: 0.1605
• Reactive groups: 1

Topological Properties

• Globularity: 0.162023
• Sterimol/B1: 2.51916
• Sterimol/B2: 3.04337
• Sterimol/B3: 3.04471
• Sterimol/B4: 3.20716
• Sterimol/L: 10.1794

Surface and Volume Properties

• Accessible surface: 297.759
• Positive charged surface: 108.434
• Negative charged surface: 189.325
• Volume: 114.375
• Hydrophobic surface: 109.604
• Hydrophilic surface: 188.155

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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