PUBCHEM-ZINC01529688

MMsINC code: MMs02812997

• Type: Neutral
• Formula: C₄H₉NOS
• SMILES: S(C(=O)C)CCN
• InChI: InChI=1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3

Potential Energy
Epot(MMFF94)=5.87988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.188 g/mol
• logS: -0.66845
• SlogP: 0.2248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0462642
• Sterimol/B1: 2.45432
• Sterimol/B2: 2.60935
• Sterimol/B3: 2.85995
• Sterimol/B4: 3.38149
• Sterimol/L: 10.8999

Surface and Volume Properties

• Accessible surface: 304.554
• Positive charged surface: 204.561
• Negative charged surface: 99.9932
• Volume: 117.25
• Hydrophobic surface: 166.35
• Hydrophilic surface: 138.204

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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