NCID-ZINC01671795

MMsINC code: MMs02307899

• Type: Neutral
• Formula: C₄H₇N₂S+
• SMILES: S(C)c1[nH+]cc[nH]1
• InChI: InChI=1/C4H6N2S/c1-7-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=-3.88285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.18 g/mol
• logS: -1.58785
• SlogP: 0.5507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847791
• Sterimol/B1: 2.07554
• Sterimol/B2: 3.33814
• Sterimol/B3: 3.33974
• Sterimol/B4: 3.72325
• Sterimol/L: 9.22428

Surface and Volume Properties

• Accessible surface: 286.338
• Positive charged surface: 212.853
• Negative charged surface: 73.4859
• Volume: 110.5
• Hydrophobic surface: 125.433
• Hydrophilic surface: 160.905

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