PUBCHEM-ZINC06452758

MMsINC code: MMs03741441

• Type: Ionized
• Formula: C₂HClO₅S-2
• SMILES: ClC(S(=O)(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C2H3ClO5S/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H,6,7,8)/p-2/t1-/m0/s1

Potential Energy
Epot(MMFF94)=39.8684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.544 g/mol
• logS: -0.58491
• SlogP: -1.7337
• Reactive groups: 0

Topological Properties

• Globularity: 0.38468
• Sterimol/B1: 2.56313
• Sterimol/B2: 3.60911
• Sterimol/B3: 3.6413
• Sterimol/B4: 4.00378
• Sterimol/L: 8.0879

Surface and Volume Properties

• Accessible surface: 270.98
• Positive charged surface: 35.8007
• Negative charged surface: 235.179
• Volume: 100.25
• Hydrophobic surface: 16.8442
• Hydrophilic surface: 254.1358

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 5
• 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