PUBCHEM-ZINC06379486

MMsINC code: MMs03692772

• Type: Neutral
• Formula: C₇H₁₇NOS
• SMILES: S(CC(N)CO)CCCC
• InChI: InChI=1/C7H17NOS/c1-2-3-4-10-6-7(8)5-9/h7,9H,2-6,8H2,1H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=24.064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.285 g/mol
• logS: -1.11544
• SlogP: 0.8393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429978
• Sterimol/B1: 2.80747
• Sterimol/B2: 2.98306
• Sterimol/B3: 3.24953
• Sterimol/B4: 3.43242
• Sterimol/L: 14.7602

Surface and Volume Properties

• Accessible surface: 404.934
• Positive charged surface: 314.242
• Negative charged surface: 90.6928
• Volume: 174.375
• Hydrophobic surface: 251.931
• Hydrophilic surface: 153.003

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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