NCID-ZINC05298811

MMsINC code: MMs02450897

• Type: Neutral
• Formula: C₈H₁₉NS
• SMILES: SCCN(CCC)CCC
• InChI: InChI=1/C8H19NS/c1-3-5-9(6-4-2)7-8-10/h10H,3-8H2,1-2H3

Potential Energy
Epot(MMFF94)=18.1512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.313 g/mol
• logS: -1.53485
• SlogP: 2.0382
• Reactive groups: 1

Topological Properties

• Globularity: 0.12311
• Sterimol/B1: 2.98293
• Sterimol/B2: 3.02559
• Sterimol/B3: 3.1835
• Sterimol/B4: 7.75503
• Sterimol/L: 11.1108

Surface and Volume Properties

• Accessible surface: 409.457
• Positive charged surface: 295.87
• Negative charged surface: 113.587
• Volume: 185.375
• Hydrophobic surface: 307.8
• Hydrophilic surface: 101.657

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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