BACHEM-ZINC02579082

MMsINC code: MMs00484553

• Type: Neutral
• Formula: C₅H₁₂N₂OS
• SMILES: S(CCC(N)C(=O)N)C
• InChI: InChI=1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=25.4427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.23 g/mol
• logS: -0.75411
• SlogP: -0.4479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759366
• Sterimol/B1: 2.75142
• Sterimol/B2: 2.95644
• Sterimol/B3: 3.04547
• Sterimol/B4: 4.22767
• Sterimol/L: 11.6859

Surface and Volume Properties

• Accessible surface: 344.409
• Positive charged surface: 220.699
• Negative charged surface: 123.71
• Volume: 145
• Hydrophobic surface: 151.585
• Hydrophilic surface: 192.824

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