PUBCHEM-ZINC06593560

MMsINC code: MMs03812072

• Type: Neutral
• Formula: C₆H₁₃NOS₂
• SMILES: S(SCCC)CC(N)C=O
• InChI: InChI=1/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=19.1675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.308 g/mol
• logS: -1.93911
• SlogP: 1.304
• Reactive groups: 1

Topological Properties

• Globularity: 0.0730927
• Sterimol/B1: 2.83451
• Sterimol/B2: 3.35866
• Sterimol/B3: 3.8519
• Sterimol/B4: 3.9052
• Sterimol/L: 12.7692

Surface and Volume Properties

• Accessible surface: 379.224
• Positive charged surface: 245.917
• Negative charged surface: 133.307
• Volume: 170.75
• Hydrophobic surface: 183.515
• Hydrophilic surface: 195.709

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