NCID-ZINC01612017

MMsINC code: MMs02262507

• Type: Neutral
• Formula: C₄H₇NO₃S
• SMILES: S(CC(=O)N)CC(O)=O
• InChI: InChI=1/C4H7NO3S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=23.9497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.17 g/mol
• logS: -0.85682
• SlogP: -0.7105
• Reactive groups: 0

Topological Properties

• Globularity: 0.0245348
• Sterimol/B1: 2.22296
• Sterimol/B2: 2.37484
• Sterimol/B3: 2.37534
• Sterimol/B4: 3.8037
• Sterimol/L: 11.9937

Surface and Volume Properties

• Accessible surface: 316.161
• Positive charged surface: 196.745
• Negative charged surface: 119.416
• Volume: 122.375
• Hydrophobic surface: 78.8952
• Hydrophilic surface: 237.2658

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