PUBCHEM-ZINC03606290

MMsINC code: MMs03020334

• Type: Ionized
• Formula: C₉H₁₇N₂S+
• SMILES: s1cc(nc1CCCCC)C[NH3+]
• InChI: InChI=1/C9H16N2S/c1-2-3-4-5-9-11-8(6-10)7-12-9/h7H,2-6,10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-2.70975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.315 g/mol
• logS: -1.78768
• SlogP: 1.88407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563853
• Sterimol/B1: 2.92809
• Sterimol/B2: 3.1778
• Sterimol/B3: 3.41416
• Sterimol/B4: 5.31588
• Sterimol/L: 13.6018

Surface and Volume Properties

• Accessible surface: 431.482
• Positive charged surface: 332.014
• Negative charged surface: 99.4673
• Volume: 196
• Hydrophobic surface: 328.505
• Hydrophilic surface: 102.977

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