NCID-ZINC01639673

MMsINC code: MMs02281849

• Type: Neutral
• Formula: C₄H₉NO₂S₂
• SMILES: SCC(N)(C(O)=O)CS
• InChI: InChI=1/C4H9NO2S2/c5-4(1-8,2-9)3(6)7/h8-9H,1-2,5H2,(H,6,7)

Potential Energy
Epot(MMFF94)=46.0132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.253 g/mol
• logS: -1.25466
• SlogP: -0.3719
• Reactive groups: 1

Topological Properties

• Globularity: 0.316453
• Sterimol/B1: 2.48913
• Sterimol/B2: 2.61055
• Sterimol/B3: 4.068
• Sterimol/B4: 5.33393
• Sterimol/L: 10.014

Surface and Volume Properties

• Accessible surface: 321.74
• Positive charged surface: 195.12
• Negative charged surface: 126.62
• Volume: 137
• Hydrophobic surface: 124.613
• Hydrophilic surface: 197.127

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