NCID-ZINC04809424

MMsINC code: MMs02409395

• Type: Tautomer
• Formula: C₄H₁₁N₃S
• SMILES: SCCCNC(N)=N
• InChI: InChI=1/C4H11N3S/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)

Potential Energy
Epot(MMFF94)=-35.8615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.219 g/mol
• logS: -1.10131
• SlogP: -0.21063
• Reactive groups: 1

Topological Properties

• Globularity: 0.037564
• Sterimol/B1: 2.37344
• Sterimol/B2: 2.3789
• Sterimol/B3: 2.74809
• Sterimol/B4: 3.30187
• Sterimol/L: 11.9301

Surface and Volume Properties

• Accessible surface: 325.925
• Positive charged surface: 227.977
• Negative charged surface: 97.9473
• Volume: 130.25
• Hydrophobic surface: 128.978
• Hydrophilic surface: 196.947

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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