PUBCHEM-ZINC05113770

MMsINC code: MMs03201913

• Type: Ionized
• Formula: C₄H₆NO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=41.6346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.162 g/mol
• logS: -1.00786
• SlogP: -2.2177
• Reactive groups: 1

Topological Properties

• Globularity: 0.102711
• Sterimol/B1: 2.5292
• Sterimol/B2: 2.53061
• Sterimol/B3: 3.38679
• Sterimol/B4: 3.82802
• Sterimol/L: 11.1154

Surface and Volume Properties

• Accessible surface: 313.95
• Positive charged surface: 158.601
• Negative charged surface: 155.35
• Volume: 122
• Hydrophobic surface: 104.387
• Hydrophilic surface: 209.563

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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