AURORAFEINCHEMIE-ZINC04024205

MMsINC code: MMs00461012

• Type: Neutral
• Formula: C₄H₅NO₃S
• SMILES: S1CC(NC1=O)C(O)=O
• InChI: InChI=1/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=5.94133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.154 g/mol
• logS: -0.95563
• SlogP: -0.104
• Reactive groups: 0

Topological Properties

• Globularity: 0.1653
• Sterimol/B1: 2.25098
• Sterimol/B2: 2.82033
• Sterimol/B3: 3.13749
• Sterimol/B4: 4.54532
• Sterimol/L: 9.4577

Surface and Volume Properties

• Accessible surface: 285.082
• Positive charged surface: 146.751
• Negative charged surface: 138.331
• Volume: 113
• Hydrophobic surface: 63.3801
• Hydrophilic surface: 221.7019

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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