NANOSIN-ZINC04480676

MMsINC code: MMs02207603

• Type: Neutral
• Formula: C₅H₉NO₂S₂
• SMILES: S(\C(\S)=N\CC(O)=O)CC
• InChI: InChI=1/C5H9NO2S2/c1-2-10-5(9)6-3-4(7)8/h2-3H2,1H3,(H,6,9)(H,7,8)

Potential Energy
Epot(MMFF94)=23.9433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.264 g/mol
• logS: -2.43197
• SlogP: 1.1099
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774085
• Sterimol/B1: 2.25867
• Sterimol/B2: 2.93467
• Sterimol/B3: 3.29553
• Sterimol/B4: 5.85431
• Sterimol/L: 11.6204

Surface and Volume Properties

• Accessible surface: 366.108
• Positive charged surface: 213.449
• Negative charged surface: 152.659
• Volume: 155
• Hydrophobic surface: 155.044
• Hydrophilic surface: 211.064

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