AURORAFEINCHEMIE-ZINC01204687

MMsINC code: MMs00448052

• Type: Neutral
• Formula: C₄H₉NOS
• SMILES: S1CC(N)C(O)C1
• InChI: InChI=1/C4H9NOS/c5-3-1-7-2-4(3)6/h3-4,6H,1-2,5H2/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=32.8791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.188 g/mol
• logS: -0.22008
• SlogP: -0.5786
• Reactive groups: 0

Topological Properties

• Globularity: 0.234012
• Sterimol/B1: 2.86595
• Sterimol/B2: 3.02995
• Sterimol/B3: 3.04843
• Sterimol/B4: 4.41098
• Sterimol/L: 7.63656

Surface and Volume Properties

• Accessible surface: 279.7
• Positive charged surface: 198.293
• Negative charged surface: 81.4071
• Volume: 110.375
• Hydrophobic surface: 123.397
• Hydrophilic surface: 156.303

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1