NANOSIN-ZINC04480676

MMsINC code: MMs02207604

• Type: Ionized
• Formula: C₅H₈NO₂S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=24.6513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.256 g/mol
• logS: -2.69242
• SlogP: -0.2248
• Reactive groups: 0

Topological Properties

• Globularity: 0.130272
• Sterimol/B1: 3.10639
• Sterimol/B2: 3.13564
• Sterimol/B3: 3.85416
• Sterimol/B4: 5.72541
• Sterimol/L: 9.96705

Surface and Volume Properties

• Accessible surface: 355.518
• Positive charged surface: 161.93
• Negative charged surface: 193.588
• Volume: 153.875
• Hydrophobic surface: 153.021
• Hydrophilic surface: 202.497

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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