PUBCHEM-ZINC06037063

MMsINC code: MMs03507056

• Type: Ionized
• Formula: C₂H₄ClO₂S-
• SMILES: ClC(S(=O)[O-])C
• InChI: InChI=1/C2H5ClO2S/c1-2(3)6(4)5/h2H,1H3,(H,4,5)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=9.78341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.571 g/mol
• logS: -0.80531
• SlogP: 0.8702
• Reactive groups: 0

Topological Properties

• Globularity: 0.190607
• Sterimol/B1: 2.66216
• Sterimol/B2: 2.86549
• Sterimol/B3: 3.33921
• Sterimol/B4: 4.40833
• Sterimol/L: 8.04203

Surface and Volume Properties

• Accessible surface: 255.03
• Positive charged surface: 100.893
• Negative charged surface: 154.137
• Volume: 90.875
• Hydrophobic surface: 100.05
• Hydrophilic surface: 154.98

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1