NCID-ZINC01733093

MMsINC code: MMs02355644

• Type: Neutral
• Formula: C₇H₁₅N₂S+
• SMILES: SCC(=[NH2+])NC1CCCC1
• InChI: InChI=1/C7H14N2S/c8-7(5-10)9-6-3-1-2-4-6/h6,10H,1-5H2,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=11.2143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.277 g/mol
• logS: -1.88386
• SlogP: -0.394
• Reactive groups: 1

Topological Properties

• Globularity: 0.165473
• Sterimol/B1: 2.12346
• Sterimol/B2: 3.36996
• Sterimol/B3: 3.63342
• Sterimol/B4: 4.60929
• Sterimol/L: 11.6628

Surface and Volume Properties

• Accessible surface: 370.682
• Positive charged surface: 272.45
• Negative charged surface: 98.2322
• Volume: 163.25
• Hydrophobic surface: 262.868
• Hydrophilic surface: 107.814

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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