PUBCHEM-ZINC03645477

MMsINC code: MMs03032665

• Type: Ionized
• Formula: C₅H₈NO₂S-
• SMILES: S1CCCNC1C(=O)[O-]
• InChI: InChI=1/C5H9NO2S/c7-5(8)4-6-2-1-3-9-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=36.8867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.19 g/mol
• logS: -0.83699
• SlogP: -1.2111
• Reactive groups: 0

Topological Properties

• Globularity: 0.206119
• Sterimol/B1: 2.75782
• Sterimol/B2: 3.33938
• Sterimol/B3: 3.49577
• Sterimol/B4: 3.90144
• Sterimol/L: 9.57902

Surface and Volume Properties

• Accessible surface: 298.007
• Positive charged surface: 177.254
• Negative charged surface: 120.754
• Volume: 126.625
• Hydrophobic surface: 153.317
• Hydrophilic surface: 144.69

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1