NCID-ZINC04775716

MMsINC code: MMs02404247

• Type: Tautomer
• Formula: C₆H₁₆NS+
• SMILES: SCCC[NH2+]CCC
• InChI: InChI=1/C6H15NS/c1-2-4-7-5-3-6-8/h7-8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=2.11484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.267 g/mol
• logS: -1.0523
• SlogP: 0.2797
• Reactive groups: 1

Topological Properties

• Globularity: 0.0502565
• Sterimol/B1: 2.32331
• Sterimol/B2: 2.37893
• Sterimol/B3: 2.38519
• Sterimol/B4: 3.22586
• Sterimol/L: 13.5284

Surface and Volume Properties

• Accessible surface: 368.261
• Positive charged surface: 278.396
• Negative charged surface: 89.8651
• Volume: 154.75
• Hydrophobic surface: 253.556
• Hydrophilic surface: 114.705

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