PUBCHEM-ZINC05113790

MMsINC code: MMs03201929

• Type: Ionized
• Formula: C₄H₇O₃S-
• SMILES: S(CC(=O)[O-])CCO
• InChI: InChI=1/C4H8O3S/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=28.6116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.163 g/mol
• logS: -0.63617
• SlogP: -1.5382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0799233
• Sterimol/B1: 2.5805
• Sterimol/B2: 2.946
• Sterimol/B3: 2.95252
• Sterimol/B4: 2.95308
• Sterimol/L: 10.8624

Surface and Volume Properties

• Accessible surface: 305.687
• Positive charged surface: 168.271
• Negative charged surface: 137.415
• Volume: 116.25
• Hydrophobic surface: 125.203
• Hydrophilic surface: 180.484

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