APOLLO-ZINC00161834

MMsINC code: MMs00046401

• Type: Neutral
• Formula: C₅H₇N₂S+
• SMILES: s1cc(cc1)C(=[NH2+])N
• InChI: InChI=1/C5H6N2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=-3.22009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.191 g/mol
• logS: -1.46712
• SlogP: -0.7875
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795811
• Sterimol/B1: 2.097
• Sterimol/B2: 2.47628
• Sterimol/B3: 2.95033
• Sterimol/B4: 4.51711
• Sterimol/L: 9.18869

Surface and Volume Properties

• Accessible surface: 295.429
• Positive charged surface: 166.769
• Negative charged surface: 128.659
• Volume: 118.5
• Hydrophobic surface: 168.544
• Hydrophilic surface: 126.885

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