PUBCHEM-ZINC06425235

MMsINC code: MMs03724764

• Type: Ionized
• Formula: C₄H₁₂NOS+
• SMILES: S(CC([NH3+])CO)C
• InChI: InChI=1/C4H11NOS/c1-7-3-4(5)2-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=15.0554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.212 g/mol
• logS: -0.04685
• SlogP: -1.0478
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861165
• Sterimol/B1: 2.59551
• Sterimol/B2: 3.02726
• Sterimol/B3: 3.17876
• Sterimol/B4: 3.54885
• Sterimol/L: 10.8895

Surface and Volume Properties

• Accessible surface: 310.178
• Positive charged surface: 236.995
• Negative charged surface: 73.1835
• Volume: 123.875
• Hydrophobic surface: 173.891
• Hydrophilic surface: 136.287

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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