NCID-ZINC04791968

MMsINC code: MMs02406330

• Type: Neutral
• Formula: C₅H₁₄N₃S+
• SMILES: S(CC[NH+](C)C)C(N)=N
• InChI: InChI=1/C5H13N3S/c1-8(2)3-4-9-5(6)7/h3-4H2,1-2H3,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=-13.3743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.254 g/mol
• logS: -0.9912
• SlogP: -1.24243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585389
• Sterimol/B1: 1.86964
• Sterimol/B2: 1.91062
• Sterimol/B3: 3.73967
• Sterimol/B4: 4.84937
• Sterimol/L: 12.1917

Surface and Volume Properties

• Accessible surface: 357.064
• Positive charged surface: 293.217
• Negative charged surface: 63.8475
• Volume: 154.125
• Hydrophobic surface: 143.389
• Hydrophilic surface: 213.675

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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