PUBCHEM-ZINC05888571

MMsINC code: MMs03430424

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=17.3403 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: 0.223082
• Sterimol/B1: 3.11394
• Sterimol/B2: 3.42451
• Sterimol/B3: 3.4799
• Sterimol/B4: 4.95804
• Sterimol/L: 9.42618

Surface and Volume Properties

• Accessible surface: 336.778
• Positive charged surface: 263.967
• Negative charged surface: 72.8108
• Volume: 156.25
• Hydrophobic surface: 218.678
• Hydrophilic surface: 118.1

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