PUBCHEM-ZINC06596196

MMsINC code: MMs03814303

• Type: Neutral
• Formula: C₅H₁₁NOS₂
• SMILES: S(SCC)CC(N)C=O
• InChI: InChI=1/C5H11NOS2/c1-2-8-9-4-5(6)3-7/h3,5H,2,4,6H2,1H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=24.2094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.281 g/mol
• logS: -1.73734
• SlogP: 0.9139
• Reactive groups: 1

Topological Properties

• Globularity: 0.0996631
• Sterimol/B1: 2.91879
• Sterimol/B2: 3.09999
• Sterimol/B3: 3.36339
• Sterimol/B4: 3.73756
• Sterimol/L: 11.1767

Surface and Volume Properties

• Accessible surface: 344.236
• Positive charged surface: 215.875
• Negative charged surface: 128.361
• Volume: 152.25
• Hydrophobic surface: 164.72
• Hydrophilic surface: 179.516

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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