PUBCHEM-ZINC05113770

MMsINC code: MMs03201912

• Type: Neutral
• Formula: C₄H₇NO₃S
• SMILES: SCCNC(=O)C(O)=O
• InChI: InChI=1/C4H7NO3S/c6-3(4(7)8)5-1-2-9/h9H,1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=30.482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.17 g/mol
• logS: -0.74741
• SlogP: -0.883
• Reactive groups: 1

Topological Properties

• Globularity: 0.0290998
• Sterimol/B1: 2.37488
• Sterimol/B2: 2.37523
• Sterimol/B3: 2.84156
• Sterimol/B4: 3.85384
• Sterimol/L: 11.9782

Surface and Volume Properties

• Accessible surface: 321.591
• Positive charged surface: 185.42
• Negative charged surface: 136.171
• Volume: 125.125
• Hydrophobic surface: 106.56
• Hydrophilic surface: 215.031

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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