NCID-ZINC01668709

MMsINC code: MMs02304775

• Type: Neutral
• Formula: C₃H₃NO₂S
• SMILES: S(CC(O)=O)C#N
• InChI: InChI=1/C3H3NO2S/c4-2-7-1-3(5)6/h1H2,(H,5,6)

Potential Energy
Epot(MMFF94)=5.55546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.128 g/mol
• logS: -1.01159
• SlogP: 0.285284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0357836
• Sterimol/B1: 2.12217
• Sterimol/B2: 2.37469
• Sterimol/B3: 2.37542
• Sterimol/B4: 3.58026
• Sterimol/L: 10.3017

Surface and Volume Properties

• Accessible surface: 270.907
• Positive charged surface: 129.341
• Negative charged surface: 141.566
• Volume: 96
• Hydrophobic surface: 41.6374
• Hydrophilic surface: 229.2696

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