PUBCHEM-ZINC06593559

MMsINC code: MMs03812070

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=24.0358 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: 0.0863933
• Sterimol/B1: 2.829
• Sterimol/B2: 2.8945
• Sterimol/B3: 4.00929
• Sterimol/B4: 4.11789
• Sterimol/L: 12.2892

Surface and Volume Properties

• Accessible surface: 371.004
• Positive charged surface: 237.646
• Negative charged surface: 133.358
• Volume: 170.875
• Hydrophobic surface: 190.786
• Hydrophilic surface: 180.218

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