CHEMBLOCK-ZINC03872391

MMsINC code: MMs00540570

• Type: Neutral
• Formula: C₄H₇NO₂S₂
• SMILES: SC(=S)N(CC(O)=O)C
• InChI: InChI=1/C4H7NO2S2/c1-5(4(8)9)2-3(6)7/h2H2,1H3,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=27.8984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.237 g/mol
• logS: -2.16928
• SlogP: 0.2175
• Reactive groups: 0

Topological Properties

• Globularity: 0.168926
• Sterimol/B1: 2.07645
• Sterimol/B2: 3.05758
• Sterimol/B3: 3.13719
• Sterimol/B4: 6.29813
• Sterimol/L: 10.1177

Surface and Volume Properties

• Accessible surface: 322.269
• Positive charged surface: 171.718
• Negative charged surface: 150.551
• Volume: 137
• Hydrophobic surface: 114.793
• Hydrophilic surface: 207.476

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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