SIAL-ZINC02166662

MMsINC code: MMs03914019

• Type: Neutral
• Formula: C₃H₆N₂O₂S
• SMILES: S=C(NCC(O)=O)N
• InChI: InChI=1/C3H6N2O2S/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)

Potential Energy
Epot(MMFF94)=-2.49059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.159 g/mol
• logS: -0.74123
• SlogP: -1.0958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0227394
• Sterimol/B1: 2.37478
• Sterimol/B2: 2.37532
• Sterimol/B3: 3.77156
• Sterimol/B4: 3.82531
• Sterimol/L: 10.2231

Surface and Volume Properties

• Accessible surface: 288.962
• Positive charged surface: 163.237
• Negative charged surface: 125.725
• Volume: 109.125
• Hydrophobic surface: 29.8071
• Hydrophilic surface: 259.1549

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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