PUBCHEM-ZINC02046878

MMsINC code: MMs02865164

• Type: Ionized
• Formula: C₄H₁₁N₂OS+
• SMILES: S(CC([NH3+])C(=O)N)C
• InChI: InChI=1/C4H10N2OS/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=17.8992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.211 g/mol
• logS: -0.52795
• SlogP: -1.5548
• Reactive groups: 0

Topological Properties

• Globularity: 0.107076
• Sterimol/B1: 2.92895
• Sterimol/B2: 3.02957
• Sterimol/B3: 3.12868
• Sterimol/B4: 4.13769
• Sterimol/L: 10.1502

Surface and Volume Properties

• Accessible surface: 319.784
• Positive charged surface: 221.109
• Negative charged surface: 98.6744
• Volume: 130.375
• Hydrophobic surface: 125.655
• Hydrophilic surface: 194.129

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1