PUBCHEM-ZINC05830133

MMsINC code: MMs03405011

• Type: Neutral
• Formula: C₃H₈N₂OS
• SMILES: SCC(N)C(=O)N
• InChI: InChI=1/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=26.8595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.176 g/mol
• logS: -0.54892
• SlogP: -1.2712
• Reactive groups: 1

Topological Properties

• Globularity: 0.174849
• Sterimol/B1: 2.51991
• Sterimol/B2: 2.52248
• Sterimol/B3: 3.23902
• Sterimol/B4: 4.30835
• Sterimol/L: 9.08078

Surface and Volume Properties

• Accessible surface: 285.315
• Positive charged surface: 183.104
• Negative charged surface: 102.212
• Volume: 108.25
• Hydrophobic surface: 78.3994
• Hydrophilic surface: 206.9156

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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