NCID-ZINC01555532

MMsINC code: MMs02219219

• Type: Neutral
• Formula: C₅H₁₂O₃S
• SMILES: S(O)(=O)(=O)CCC(C)C
• InChI: InChI=1/C5H12O3S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-0.272772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.214 g/mol
• logS: -1.17051
• SlogP: 0.3546
• Reactive groups: 0

Topological Properties

• Globularity: 0.11433
• Sterimol/B1: 2.1435
• Sterimol/B2: 3.14447
• Sterimol/B3: 3.27125
• Sterimol/B4: 4.82339
• Sterimol/L: 10.8925

Surface and Volume Properties

• Accessible surface: 330.376
• Positive charged surface: 191.193
• Negative charged surface: 139.183
• Volume: 137.125
• Hydrophobic surface: 164.225
• Hydrophilic surface: 166.151

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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