PUBCHEM-ZINC05829567

MMsINC code: MMs03404652

• Type: Ionized
• Formula: C₃H₆NO₂S-
• SMILES: [S-]CC([NH3+])C(=O)[O-]
• InChI: InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=0.465132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.152 g/mol
• logS: -0.63606
• SlogP: -3.1063
• Reactive groups: 0

Topological Properties

• Globularity: 0.299718
• Sterimol/B1: 2.40353
• Sterimol/B2: 2.51776
• Sterimol/B3: 3.19439
• Sterimol/B4: 4.40044
• Sterimol/L: 8.91557

Surface and Volume Properties

• Accessible surface: 267.17
• Positive charged surface: 122.567
• Negative charged surface: 144.603
• Volume: 100.25
• Hydrophobic surface: 61.793
• Hydrophilic surface: 205.377

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 1
• 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