PUBCHEM-ZINC03711102

MMsINC code: MMs03054147

• Type: Ionized
• Formula: C₉H₁₇N₂S+
• SMILES: s1cc(nc1C[NH2+]C)C(C)(C)C
• InChI: InChI=1/C9H16N2S/c1-9(2,3)7-6-12-8(11-7)5-10-4/h6,10H,5H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=16.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.315 g/mol
• logS: -0.72114
• SlogP: 1.4002
• Reactive groups: 0

Topological Properties

• Globularity: 0.10479
• Sterimol/B1: 2.21332
• Sterimol/B2: 2.40167
• Sterimol/B3: 4.91024
• Sterimol/B4: 6.14929
• Sterimol/L: 12.2098

Surface and Volume Properties

• Accessible surface: 414.178
• Positive charged surface: 306.79
• Negative charged surface: 107.389
• Volume: 196.5
• Hydrophobic surface: 309.126
• Hydrophilic surface: 105.052

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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