PUBCHEM-ZINC05138737

MMsINC code: MMs03210741

• Type: Neutral
• Formula: C₃H₉NS
• SMILES: SCC(N)C
• InChI: InChI=1/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=9.87937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.178 g/mol
• logS: -0.59757
• SlogP: 0.2634
• Reactive groups: 1

Topological Properties

• Globularity: 0.198089
• Sterimol/B1: 2.51063
• Sterimol/B2: 2.66153
• Sterimol/B3: 3.0568
• Sterimol/B4: 4.26942
• Sterimol/L: 8.6607

Surface and Volume Properties

• Accessible surface: 264.834
• Positive charged surface: 180.739
• Negative charged surface: 84.0958
• Volume: 97
• Hydrophobic surface: 136.366
• Hydrophilic surface: 128.468

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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