PUBCHEM-ZINC03203700

MMsINC code: MMs03007639

• Type: Neutral
• Formula: C₃H₄O₂S
• SMILES: S=C(C(O)=O)C
• InChI: InChI=1/C3H4O2S/c1-2(6)3(4)5/h1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=19.3937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.129 g/mol
• logS: -1.17837
• SlogP: 0.4608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0538624
• Sterimol/B1: 2.33356
• Sterimol/B2: 2.51208
• Sterimol/B3: 2.99746
• Sterimol/B4: 4.65853
• Sterimol/L: 8.1051

Surface and Volume Properties

• Accessible surface: 248.818
• Positive charged surface: 113.228
• Negative charged surface: 135.59
• Volume: 87.5
• Hydrophobic surface: 79.6799
• Hydrophilic surface: 169.1381

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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