IFLAB-ZINC01236698

MMsINC code: MMs01983754

• Type: Neutral
• Formula: C₅H₆N₂O₃S
• SMILES: S1CC(=O)N=C1NCC(O)=O
• InChI: InChI=1/C5H6N2O3S/c8-3-2-11-5(7-3)6-1-4(9)10/h1-2H2,(H,9,10)(H,6,7,8)

Potential Energy
Epot(MMFF94)=1.46639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.18 g/mol
• logS: -1.43771
• SlogP: -0.71
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243572
• Sterimol/B1: 2.38269
• Sterimol/B2: 2.38342
• Sterimol/B3: 3.41761
• Sterimol/B4: 4.14864
• Sterimol/L: 11.6376

Surface and Volume Properties

• Accessible surface: 339.414
• Positive charged surface: 192.235
• Negative charged surface: 147.18
• Volume: 137.375
• Hydrophobic surface: 88.8684
• Hydrophilic surface: 250.5456

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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