PUBCHEM-ZINC03075436

MMsINC code: MMs02990036

• Type: Ionized
• Formula: C₆H₁₃O₃S-
• SMILES: S(=O)(=O)([O-])CCC(C)(C)C
• InChI: InChI=1/C6H14O3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=20.6274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.233 g/mol
• logS: -1.75725
• SlogP: 0.9678
• Reactive groups: 0

Topological Properties

• Globularity: 0.288785
• Sterimol/B1: 2.39793
• Sterimol/B2: 2.40132
• Sterimol/B3: 4.15443
• Sterimol/B4: 4.90692
• Sterimol/L: 10.3848

Surface and Volume Properties

• Accessible surface: 343.233
• Positive charged surface: 181.501
• Negative charged surface: 161.732
• Volume: 150.125
• Hydrophobic surface: 177.673
• Hydrophilic surface: 165.56

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