PUBCHEM-ZINC05112980

MMsINC code: MMs03201392

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: SCCCC(=O)[O-]
• InChI: InChI=1/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=4.03742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -0.91898
• SlogP: -0.5537
• Reactive groups: 1

Topological Properties

• Globularity: 0.110716
• Sterimol/B1: 2.47543
• Sterimol/B2: 2.71666
• Sterimol/B3: 3.10519
• Sterimol/B4: 3.20617
• Sterimol/L: 10.3783

Surface and Volume Properties

• Accessible surface: 284.983
• Positive charged surface: 147.891
• Negative charged surface: 137.091
• Volume: 108.375
• Hydrophobic surface: 127.512
• Hydrophilic surface: 157.471

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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