NCID-ZINC01684251

MMsINC code: MMs02317720

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

Potential Energy
Epot(MMFF94)=27.5079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.222 g/mol
• logS: -1.59971
• SlogP: 0.8771
• Reactive groups: 0

Topological Properties

• Globularity: 0.108182
• Sterimol/B1: 2.6847
• Sterimol/B2: 2.77499
• Sterimol/B3: 3.11588
• Sterimol/B4: 4.50195
• Sterimol/L: 9.25336

Surface and Volume Properties

• Accessible surface: 295.306
• Positive charged surface: 170.029
• Negative charged surface: 125.277
• Volume: 119
• Hydrophobic surface: 120.067
• Hydrophilic surface: 175.239

Pharmacophoric Properties

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