NCID-ZINC04773090

MMsINC code: MMs02403247

• Type: Neutral
• Formula: C₅H₁₄NS+
• SMILES: SC(CC)(C[NH3+])C
• InChI: InChI=1/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=19.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.24 g/mol
• logS: -1.10216
• SlogP: 0.3268
• Reactive groups: 1

Topological Properties

• Globularity: 0.23251
• Sterimol/B1: 3.02308
• Sterimol/B2: 3.13012
• Sterimol/B3: 3.60651
• Sterimol/B4: 4.05881
• Sterimol/L: 9.53406

Surface and Volume Properties

• Accessible surface: 307.883
• Positive charged surface: 231.192
• Negative charged surface: 76.6914
• Volume: 134.25
• Hydrophobic surface: 171.043
• Hydrophilic surface: 136.84

Pharmacophoric Properties

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