PUBCHEM-ZINC03875607

MMsINC code: MMs03083079

• Type: Ionized
• Formula: C₅H₁₀N₃OS+
• SMILES: S=C1NCC(=O)N1CC[NH3+]
• InChI: InChI=1/C5H9N3OS/c6-1-2-8-4(9)3-7-5(8)10/h1-3,6H2,(H,7,10)/p+1

Potential Energy
Epot(MMFF94)=2.34174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.221 g/mol
• logS: -0.93642
• SlogP: -2.055
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933333
• Sterimol/B1: 2.59916
• Sterimol/B2: 3.03946
• Sterimol/B3: 3.20229
• Sterimol/B4: 5.86638
• Sterimol/L: 9.99832

Surface and Volume Properties

• Accessible surface: 342.606
• Positive charged surface: 243.069
• Negative charged surface: 99.5362
• Volume: 145.625
• Hydrophobic surface: 103.966
• Hydrophilic surface: 238.64

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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