PUBCHEM-ZINC05888964

MMsINC code: MMs03430659

• 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)=16.7533 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: 0.230118
• Sterimol/B1: 2.96082
• Sterimol/B2: 3.21006
• Sterimol/B3: 3.89733
• Sterimol/B4: 3.98239
• Sterimol/L: 10.2982

Surface and Volume Properties

• Accessible surface: 334.939
• Positive charged surface: 257.106
• Negative charged surface: 77.8332
• Volume: 158.5
• Hydrophobic surface: 220.404
• Hydrophilic surface: 114.535

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