NCID-ZINC01701924

MMsINC code: MMs02331337

• Type: Neutral
• Formula: C₄H₇NO₂S₂
• SMILES: S1SCC(N)(C1)C(O)=O
• InChI: InChI=1/C4H7NO2S2/c5-4(3(6)7)1-8-9-2-4/h1-2,5H2,(H,6,7)

Potential Energy
Epot(MMFF94)=32.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.237 g/mol
• logS: -1.52226
• SlogP: 0.1635
• Reactive groups: 1

Topological Properties

• Globularity: 0.455385
• Sterimol/B1: 2.35898
• Sterimol/B2: 3.00169
• Sterimol/B3: 3.75144
• Sterimol/B4: 4.80936
• Sterimol/L: 9.39054

Surface and Volume Properties

• Accessible surface: 301.792
• Positive charged surface: 152.334
• Negative charged surface: 149.458
• Volume: 130.375
• Hydrophobic surface: 75.1773
• Hydrophilic surface: 226.6147

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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