NCID-ZINC05217600

MMsINC code: MMs02449931

• Type: Neutral
• Formula: C₆H₁₁O₂S₂+
• SMILES: [S+]1(CCSCC1)CC(O)=O
• InChI: InChI=1/C6H10O2S2/c7-6(8)5-10-3-1-9-2-4-10/h1-5H2/p+1

Potential Energy
Epot(MMFF94)=-28.1338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.284 g/mol
• logS: -1.5886
• SlogP: 0.4361
• Reactive groups: 0

Topological Properties

• Globularity: 0.0968427
• Sterimol/B1: 2.55516
• Sterimol/B2: 2.96793
• Sterimol/B3: 3.12512
• Sterimol/B4: 5.15176
• Sterimol/L: 11.0993

Surface and Volume Properties

• Accessible surface: 343.48
• Positive charged surface: 239.716
• Negative charged surface: 103.764
• Volume: 155.75
• Hydrophobic surface: 194.76
• Hydrophilic surface: 148.72

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1