PUBCHEM-ZINC05191338

MMsINC code: MMs03222296

• 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)=24.2241 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: 0.23735
• Sterimol/B1: 2.19359
• Sterimol/B2: 2.77412
• Sterimol/B3: 2.98018
• Sterimol/B4: 5.05869
• Sterimol/L: 8.16798

Surface and Volume Properties

• Accessible surface: 277.042
• Positive charged surface: 80.2563
• Negative charged surface: 61.6901
• Volume: 104
• Hydrophobic surface: 161.836
• Hydrophilic surface: 115.206

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