PUBCHEM-ZINC05830133

MMsINC code: MMs03405012

• Type: Ionized
• Formula: C₃H₉N₂OS+
• SMILES: SCC([NH3+])C(=O)N
• InChI: InChI=1/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/p+1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=16.2211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.184 g/mol
• logS: -0.52453
• SlogP: -1.988
• Reactive groups: 1

Topological Properties

• Globularity: 0.172339
• Sterimol/B1: 2.47196
• Sterimol/B2: 2.62274
• Sterimol/B3: 3.17904
• Sterimol/B4: 4.48215
• Sterimol/L: 9.24204

Surface and Volume Properties

• Accessible surface: 289.58
• Positive charged surface: 200.48
• Negative charged surface: 89.0998
• Volume: 109.375
• Hydrophobic surface: 77.6448
• Hydrophilic surface: 211.9352

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