NCID-ZINC04759322

MMsINC code: MMs02401329

• Type: Neutral
• Formula: C₄H₉NOS
• SMILES: S(=O)=NC(C)(C)C
• InChI: InChI=1/C4H9NOS/c1-4(2,3)5-7-6/h1-3H3

Potential Energy
Epot(MMFF94)=51.6414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.188 g/mol
• logS: -1.26663
• SlogP: 1.5017
• Reactive groups: 0

Topological Properties

• Globularity: 0.588984
• Sterimol/B1: 2.198
• Sterimol/B2: 2.37496
• Sterimol/B3: 3.99074
• Sterimol/B4: 4.87427
• Sterimol/L: 8.87466

Surface and Volume Properties

• Accessible surface: 286.212
• Positive charged surface: 176.292
• Negative charged surface: 109.921
• Volume: 114.875
• Hydrophobic surface: 136.886
• Hydrophilic surface: 149.326

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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