PUBCHEM-ZINC05411549

MMsINC code: MMs03260510

• Type: Neutral
• Formula: C₄H₆N₂O₂S
• SMILES: SCC1NC(=O)NC1=O
• InChI: InChI=1/C4H6N2O2S/c7-3-2(1-9)5-4(8)6-3/h2,9H,1H2,(H2,5,6,7,8)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-7.69192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.17 g/mol
• logS: -1.12894
• SlogP: -0.8758
• Reactive groups: 1

Topological Properties

• Globularity: 0.127332
• Sterimol/B1: 2.53715
• Sterimol/B2: 3.39718
• Sterimol/B3: 3.70367
• Sterimol/B4: 3.96578
• Sterimol/L: 9.18238

Surface and Volume Properties

• Accessible surface: 298.8
• Positive charged surface: 168.791
• Negative charged surface: 130.009
• Volume: 115.625
• Hydrophobic surface: 85.9105
• Hydrophilic surface: 212.8895

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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