ACROSORGANICS-ZINC01587862

MMsINC code: MMs00009642

• Type: Neutral
• Formula: C₅H₁₂O₄S
• SMILES: S(OCCCCC)(O)(=O)=O
• InChI: InChI=1/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-17.2001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.213 g/mol
• logS: -1.42507
• SlogP: 0.4303
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644281
• Sterimol/B1: 2.34464
• Sterimol/B2: 2.75227
• Sterimol/B3: 3.14606
• Sterimol/B4: 3.51228
• Sterimol/L: 12.6197

Surface and Volume Properties

• Accessible surface: 357.382
• Positive charged surface: 218.978
• Negative charged surface: 138.404
• Volume: 143.25
• Hydrophobic surface: 193.085
• Hydrophilic surface: 164.297

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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