NCID-ZINC01684251

MMsINC code: MMs02317721

• Type: Ionized
• Formula: C₄H₅O₂S₂-
• SMILES: S1CCSC1C(=O)[O-]
• InChI: InChI=1/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=40.0906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.214 g/mol
• logS: -1.86016
• SlogP: -0.4576
• Reactive groups: 0

Topological Properties

• Globularity: 0.204542
• Sterimol/B1: 2.72829
• Sterimol/B2: 2.93172
• Sterimol/B3: 3.71843
• Sterimol/B4: 4.11829
• Sterimol/L: 8.75249

Surface and Volume Properties

• Accessible surface: 282.978
• Positive charged surface: 131.341
• Negative charged surface: 151.637
• Volume: 116.375
• Hydrophobic surface: 113.156
• Hydrophilic surface: 169.822

Pharmacophoric Properties

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