NCID-ZINC01765346

MMsINC code: MMs02369450

• Type: Neutral
• Formula: C₄H₈N₂O₂S
• SMILES: S=C(N(CC(O)=O)C)N
• InChI: InChI=1/C4H8N2O2S/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)

Potential Energy
Epot(MMFF94)=13.7137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.186 g/mol
• logS: -0.87218
• SlogP: -0.7536
• Reactive groups: 0

Topological Properties

• Globularity: 0.160449
• Sterimol/B1: 2.14342
• Sterimol/B2: 2.96291
• Sterimol/B3: 3.22319
• Sterimol/B4: 6.2935
• Sterimol/L: 9.46634

Surface and Volume Properties

• Accessible surface: 311.252
• Positive charged surface: 194.015
• Negative charged surface: 117.236
• Volume: 127.625
• Hydrophobic surface: 93.411
• Hydrophilic surface: 217.841

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