PUBCHEM-ZINC05138478

MMsINC code: MMs03210479

• Type: Neutral
• Formula: C₄H₁₁NS
• SMILES: SCC(N)CC
• InChI: InChI=1/C4H11NS/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=11.7241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.205 g/mol
• logS: -0.79934
• SlogP: 0.6535
• Reactive groups: 1

Topological Properties

• Globularity: 0.153897
• Sterimol/B1: 2.71531
• Sterimol/B2: 3.02641
• Sterimol/B3: 3.10577
• Sterimol/B4: 3.74151
• Sterimol/L: 9.8645

Surface and Volume Properties

• Accessible surface: 288.255
• Positive charged surface: 198.704
• Negative charged surface: 89.5507
• Volume: 113.75
• Hydrophobic surface: 166.73
• Hydrophilic surface: 121.525

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