PUBCHEM-ZINC00968222

MMsINC code: MMs02746120

• Type: Neutral
• Formula: C₃H₆O₃S
• SMILES: SCC(O)C(O)=O
• InChI: InChI=1/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=16.1593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.144 g/mol
• logS: -0.3723
• SlogP: -0.6383
• Reactive groups: 1

Topological Properties

• Globularity: 0.144171
• Sterimol/B1: 2.53362
• Sterimol/B2: 2.56753
• Sterimol/B3: 3.30506
• Sterimol/B4: 3.98312
• Sterimol/L: 8.9166

Surface and Volume Properties

• Accessible surface: 274.592
• Positive charged surface: 154.239
• Negative charged surface: 120.353
• Volume: 99.25
• Hydrophobic surface: 82.7174
• Hydrophilic surface: 191.8746

Pharmacophoric Properties

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