PUBCHEM-ZINC05138865

MMsINC code: MMs03210872

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₄S
• SMILES: SC1CC(OC1CO)N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=17.3724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.298 g/mol
• logS: -1.48391
• SlogP: -0.1523
• Reactive groups: 1

Topological Properties

• Globularity: 0.144697
• Sterimol/B1: 2.53908
• Sterimol/B2: 4.01066
• Sterimol/B3: 4.24856
• Sterimol/B4: 4.40696
• Sterimol/L: 12.8118

Surface and Volume Properties

• Accessible surface: 447.683
• Positive charged surface: 280.555
• Negative charged surface: 167.128
• Volume: 220.5
• Hydrophobic surface: 241.046
• Hydrophilic surface: 206.637

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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