PUBCHEM-ZINC06891032

MMsINC code: MMs03891782

• Type: Ionized
• Formula: C₅H₁₃N₄S+
• SMILES: S=C(NCCC)NC(=[NH2+])N
• InChI: InChI=1/C5H12N4S/c1-2-3-8-5(10)9-4(6)7/h2-3H2,1H3,(H5,6,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-91.6399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.253 g/mol
• logS: -1.87916
• SlogP: -2.0657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0200343
• Sterimol/B1: 2.37328
• Sterimol/B2: 2.37358
• Sterimol/B3: 3.4567
• Sterimol/B4: 4.5572
• Sterimol/L: 12.8449

Surface and Volume Properties

• Accessible surface: 373.29
• Positive charged surface: 269.575
• Negative charged surface: 103.715
• Volume: 160.25
• Hydrophobic surface: 130.914
• Hydrophilic surface: 242.376

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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