PUBCHEM-ZINC04576848

MMsINC code: MMs03136994

• Type: Ionized
• Formula: C₆H₁₄NS+
• SMILES: S(CC[NH+](C)C)C=C
• InChI: InChI=1/C6H13NS/c1-4-8-6-5-7(2)3/h4H,1,5-6H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=20.3463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.251 g/mol
• logS: -0.7189
• SlogP: 0.0076
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587311
• Sterimol/B1: 2.15621
• Sterimol/B2: 2.56473
• Sterimol/B3: 3.03237
• Sterimol/B4: 4.65382
• Sterimol/L: 12.348

Surface and Volume Properties

• Accessible surface: 354.076
• Positive charged surface: 262.949
• Negative charged surface: 91.1277
• Volume: 149.875
• Hydrophobic surface: 223.188
• Hydrophilic surface: 130.888

Pharmacophoric Properties

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