NCID-ZINC01625798

MMsINC code: MMs02272428

• Type: Ionized
• Formula: C₃H₆NO₄S-
• SMILES: S(=O)(=O)([O-])CC(N)C=O
• InChI: InChI=1/C3H7NO4S/c4-3(1-5)2-9(6,7)8/h1,3H,2,4H2,(H,6,7,8)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=13.5856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.15 g/mol
• logS: 0.59348
• SlogP: -1.9422
• Reactive groups: 1

Topological Properties

• Globularity: 0.178732
• Sterimol/B1: 2.57378
• Sterimol/B2: 2.73791
• Sterimol/B3: 3.85441
• Sterimol/B4: 4.01771
• Sterimol/L: 9.67857

Surface and Volume Properties

• Accessible surface: 285.711
• Positive charged surface: 129.018
• Negative charged surface: 156.693
• Volume: 109.25
• Hydrophobic surface: 66.2456
• Hydrophilic surface: 219.4654

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1