PUBCHEM-ZINC02046878

MMsINC code: MMs02865163

• Type: Neutral
• Formula: C₄H₁₀N₂OS
• SMILES: S(CC(N)C(=O)N)C
• InChI: InChI=1/C4H10N2OS/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=30.1477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.203 g/mol
• logS: -0.55234
• SlogP: -0.838
• Reactive groups: 0

Topological Properties

• Globularity: 0.100069
• Sterimol/B1: 2.89732
• Sterimol/B2: 3.0153
• Sterimol/B3: 3.05301
• Sterimol/B4: 4.17408
• Sterimol/L: 10.2435

Surface and Volume Properties

• Accessible surface: 317.876
• Positive charged surface: 208.007
• Negative charged surface: 109.869
• Volume: 127.375
• Hydrophobic surface: 127.224
• Hydrophilic surface: 190.652

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