NCID-ZINC01671059

MMsINC code: MMs02307058

• Type: Neutral
• Formula: C₃H₅NO₂S₂
• SMILES: SC(=S)NCC(O)=O
• InChI: InChI=1/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)

Potential Energy
Epot(MMFF94)=10.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.21 g/mol
• logS: -2.03833
• SlogP: -0.1247
• Reactive groups: 0

Topological Properties

• Globularity: 0.023259
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.37532
• Sterimol/B3: 3.55867
• Sterimol/B4: 3.76993
• Sterimol/L: 10.7058

Surface and Volume Properties

• Accessible surface: 302.346
• Positive charged surface: 131.494
• Negative charged surface: 170.853
• Volume: 120.25
• Hydrophobic surface: 52.974
• Hydrophilic surface: 249.372

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