NCID-ZINC01668709

MMsINC code: MMs02304776

• Type: Ionized
• Formula: C₃H₂NO₂S-
• SMILES: S(CC(=O)[O-])C#N
• InChI: InChI=1/C3H3NO2S/c4-2-7-1-3(5)6/h1H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=9.66072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.12 g/mol
• logS: -1.27204
• SlogP: -1.04942
• Reactive groups: 0

Topological Properties

• Globularity: 0.124436
• Sterimol/B1: 2.09276
• Sterimol/B2: 2.95088
• Sterimol/B3: 2.95655
• Sterimol/B4: 3.68715
• Sterimol/L: 9.28864

Surface and Volume Properties

• Accessible surface: 262.588
• Positive charged surface: 90.079
• Negative charged surface: 172.509
• Volume: 91.875
• Hydrophobic surface: 43.0226
• Hydrophilic surface: 219.5654

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