PUBCHEM-ZINC05134388

MMsINC code: MMs03209344

• Type: Ionized
• Formula: C₆H₉O₂S₂-
• SMILES: S1SCCC1CCC(=O)[O-]
• InChI: InChI=1/C6H10O2S2/c7-6(8)2-1-5-3-4-9-10-5/h5H,1-4H2,(H,7,8)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=9.45103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.268 g/mol
• logS: -2.37681
• SlogP: 0.6702
• Reactive groups: 1

Topological Properties

• Globularity: 0.0905945
• Sterimol/B1: 2.52024
• Sterimol/B2: 2.68534
• Sterimol/B3: 3.11287
• Sterimol/B4: 4.56845
• Sterimol/L: 11.5367

Surface and Volume Properties

• Accessible surface: 346.649
• Positive charged surface: 176.613
• Negative charged surface: 170.036
• Volume: 152.25
• Hydrophobic surface: 159.948
• Hydrophilic surface: 186.701

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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