PUBCHEM-ZINC05113729

MMsINC code: MMs03201889

• Type: Ionized
• Formula: C₂H₅ClNO₃S-
• SMILES: ClNCCS(=O)(=O)[O-]
• InChI: InChI=1/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=-0.522395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.585 g/mol
• logS: -0.14518
• SlogP: -0.725
• Reactive groups: 0

Topological Properties

• Globularity: 0.158246
• Sterimol/B1: 2.66966
• Sterimol/B2: 2.79835
• Sterimol/B3: 3.25606
• Sterimol/B4: 3.34993
• Sterimol/L: 10.197

Surface and Volume Properties

• Accessible surface: 289.392
• Positive charged surface: 90.4215
• Negative charged surface: 198.97
• Volume: 107.25
• Hydrophobic surface: 143.738
• Hydrophilic surface: 145.654

Pharmacophoric Properties

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