NCID-ZINC04809424

MMsINC code: MMs02409394

• Type: Neutral
• Formula: C₄H₁₂N₃S+
• SMILES: SCCCNC(=[NH2+])N
• InChI: InChI=1/C4H11N3S/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-65.0181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.227 g/mol
• logS: -1.07692
• SlogP: -2.0303
• Reactive groups: 1

Topological Properties

• Globularity: 0.0337074
• Sterimol/B1: 2.38103
• Sterimol/B2: 2.38307
• Sterimol/B3: 3.16264
• Sterimol/B4: 3.30642
• Sterimol/L: 11.9883

Surface and Volume Properties

• Accessible surface: 339.403
• Positive charged surface: 257.672
• Negative charged surface: 81.7306
• Volume: 135.125
• Hydrophobic surface: 132.783
• Hydrophilic surface: 206.62

Pharmacophoric Properties

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