PUBCHEM-ZINC03875607

MMsINC code: MMs03083078

• Type: Neutral
• Formula: C₅H₉N₃OS
• SMILES: S=C1NCC(=O)N1CCN
• InChI: InChI=1/C5H9N3OS/c6-1-2-8-4(9)3-7-5(8)10/h1-3,6H2,(H,7,10)

Potential Energy
Epot(MMFF94)=6.88028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.213 g/mol
• logS: -0.96081
• SlogP: -1.3382
• Reactive groups: 0

Topological Properties

• Globularity: 0.107361
• Sterimol/B1: 2.46459
• Sterimol/B2: 3.06195
• Sterimol/B3: 3.43826
• Sterimol/B4: 5.57247
• Sterimol/L: 10.1001

Surface and Volume Properties

• Accessible surface: 333.588
• Positive charged surface: 221.456
• Negative charged surface: 112.132
• Volume: 140.875
• Hydrophobic surface: 110.82
• Hydrophilic surface: 222.768

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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