NCID-ZINC04776051

MMsINC code: MMs02404578

• Type: Neutral
• Formula: C₃H₁₀NS+
• SMILES: SC(C[NH3+])C
• InChI: InChI=1/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=9.71281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.186 g/mol
• logS: -0.57318
• SlogP: -0.4534
• Reactive groups: 1

Topological Properties

• Globularity: 0.207951
• Sterimol/B1: 2.66218
• Sterimol/B2: 2.92991
• Sterimol/B3: 2.99622
• Sterimol/B4: 4.49814
• Sterimol/L: 8.17168

Surface and Volume Properties

• Accessible surface: 263.845
• Positive charged surface: 197.923
• Negative charged surface: 65.922
• Volume: 99.625
• Hydrophobic surface: 124.765
• Hydrophilic surface: 139.08

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