NCID-ZINC01686787

MMsINC code: MMs02319625

• Type: Neutral
• Formula: C₄H₆O₂S₂
• SMILES: S1SCCC1C(O)=O
• InChI: InChI=1/C4H6O2S2/c5-4(6)3-1-2-7-8-3/h3H,1-2H2,(H,5,6)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=10.0941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.222 g/mol
• logS: -2.03267
• SlogP: 1.2247
• Reactive groups: 1

Topological Properties

• Globularity: 0.136283
• Sterimol/B1: 2.27847
• Sterimol/B2: 2.761
• Sterimol/B3: 3.05305
• Sterimol/B4: 4.64015
• Sterimol/L: 9.32693

Surface and Volume Properties

• Accessible surface: 293.664
• Positive charged surface: 143.826
• Negative charged surface: 149.838
• Volume: 119
• Hydrophobic surface: 104.473
• Hydrophilic surface: 189.191

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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