PUBCHEM-ZINC05191618

MMsINC code: MMs03222361

• Type: Neutral
• Formula: C₄H₉NS
• SMILES: SC1CCC1N
• InChI: InChI=1/C4H9NS/c5-3-1-2-4(3)6/h3-4,6H,1-2,5H2/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=28.275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.189 g/mol
• logS: -0.82274
• SlogP: 0.4059
• Reactive groups: 1

Topological Properties

• Globularity: 0.333675
• Sterimol/B1: 2.33061
• Sterimol/B2: 2.9699
• Sterimol/B3: 3.09525
• Sterimol/B4: 4.69846
• Sterimol/L: 7.7848

Surface and Volume Properties

• Accessible surface: 270.83
• Positive charged surface: 76.5054
• Negative charged surface: 53.981
• Volume: 105
• Hydrophobic surface: 166.822
• Hydrophilic surface: 104.008

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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