NCID-ZINC04775636

MMsINC code: MMs02404162

• Type: Neutral
• Formula: C₉H₁₉NS
• SMILES: SCCCNC1CCCCC1
• InChI: InChI=1/C9H19NS/c11-8-4-7-10-9-5-2-1-3-6-9/h9-11H,1-8H2

Potential Energy
Epot(MMFF94)=2.50082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.324 g/mol
• logS: -2.01885
• SlogP: 2.2286
• Reactive groups: 1

Topological Properties

• Globularity: 0.0735064
• Sterimol/B1: 2.90189
• Sterimol/B2: 3.16447
• Sterimol/B3: 3.51726
• Sterimol/B4: 4.14796
• Sterimol/L: 13.9688

Surface and Volume Properties

• Accessible surface: 413.096
• Positive charged surface: 311.266
• Negative charged surface: 101.831
• Volume: 192
• Hydrophobic surface: 342.888
• Hydrophilic surface: 70.208

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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