MAYBRIDGE-ZINC01044703

MMsINC code: MMs02155678

• Type: Neutral
• Formula: C₅H₁₀N₆S+2
• SMILES: s1ccnc1NC(=[NH2+])NC(=[NH2+])N
• InChI: InChI=1/C5H8N6S/c6-3(7)10-4(8)11-5-9-1-2-12-5/h1-2H,(H6,6,7,8,9,10,11)/p+2

Potential Energy
Epot(MMFF94)=-132.091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.243 g/mol
• logS: -1.58682
• SlogP: -3.6665
• Reactive groups: 0

Topological Properties

• Globularity: 0.0293837
• Sterimol/B1: 2.29245
• Sterimol/B2: 2.42889
• Sterimol/B3: 2.70867
• Sterimol/B4: 5.47733
• Sterimol/L: 11.8318

Surface and Volume Properties

• Accessible surface: 371.758
• Positive charged surface: 271.186
• Negative charged surface: 100.572
• Volume: 161.75
• Hydrophobic surface: 143.273
• Hydrophilic surface: 228.485

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 5
• 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