PUBCHEM-ZINC00156914

MMsINC code: MMs02635942

• Type: Neutral
• Formula: C₅H₈NOS+
• SMILES: s1cc[n+](c1)CCO
• InChI: InChI=1/C5H8NOS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2/q+1

Potential Energy
Epot(MMFF94)=24.2234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: 0.07841
• SlogP: 0.2943
• Reactive groups: 0

Topological Properties

• Globularity: 0.124356
• Sterimol/B1: 2.48809
• Sterimol/B2: 2.77022
• Sterimol/B3: 2.90885
• Sterimol/B4: 4.61481
• Sterimol/L: 9.90938

Surface and Volume Properties

• Accessible surface: 302.714
• Positive charged surface: 201.696
• Negative charged surface: 101.018
• Volume: 123
• Hydrophobic surface: 223.241
• Hydrophilic surface: 79.473

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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