PUBCHEM-ZINC05605302

MMsINC code: MMs03322520

• Type: Neutral
• Formula: C₄H₁₁N₃S
• SMILES: S(CCNC)C(N)=N
• InChI: InChI=1/C4H11N3S/c1-7-2-3-8-4(5)6/h7H,2-3H2,1H3,(H3,5,6)

Potential Energy
Epot(MMFF94)=-16.0269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.219 g/mol
• logS: -0.88464
• SlogP: -0.16753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318338
• Sterimol/B1: 2.40336
• Sterimol/B2: 2.48656
• Sterimol/B3: 3.1654
• Sterimol/B4: 3.2207
• Sterimol/L: 12.0699

Surface and Volume Properties

• Accessible surface: 336.156
• Positive charged surface: 264.721
• Negative charged surface: 71.4354
• Volume: 132.625
• Hydrophobic surface: 153.019
• Hydrophilic surface: 183.137

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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