PUBCHEM-ZINC05888969

MMsINC code: MMs03430664

• Type: Ionized
• Formula: C₇H₁₆NS+
• SMILES: SC1CCC(CC1[NH3+])C
• InChI: InChI=1/C7H15NS/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3/p+1/t5-,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=18.7793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -1.71711
• SlogP: 0.7153
• Reactive groups: 1

Topological Properties

• Globularity: 0.275319
• Sterimol/B1: 2.32508
• Sterimol/B2: 3.12146
• Sterimol/B3: 4.1633
• Sterimol/B4: 4.81679
• Sterimol/L: 9.32215

Surface and Volume Properties

• Accessible surface: 334.246
• Positive charged surface: 253.945
• Negative charged surface: 80.3014
• Volume: 159.25
• Hydrophobic surface: 211.157
• Hydrophilic surface: 123.089

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1