PUBCHEM-ZINC06919546

MMsINC code: MMs03902617

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₅S
• SMILES: SCC(NC(=O)C(NC(=O)c1occc1)C(C)C)C(O)=O
• InChI: InChI=1/C13H18N2O5S/c1-7(2)10(12(17)14-8(6-21)13(18)19)15-11(16)9-4-3-5-20-9/h3-5,7-8,10,21H,6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-,10+/m1/s1

Potential Energy
Epot(MMFF94)=69.2531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.362 g/mol
• logS: -3.1702
• SlogP: 0.5332
• Reactive groups: 1

Topological Properties

• Globularity: 0.13656
• Sterimol/B1: 2.56293
• Sterimol/B2: 2.8588
• Sterimol/B3: 5.5503
• Sterimol/B4: 6.22651
• Sterimol/L: 15.9241

Surface and Volume Properties

• Accessible surface: 526.197
• Positive charged surface: 312.78
• Negative charged surface: 213.417
• Volume: 278.5
• Hydrophobic surface: 309.125
• Hydrophilic surface: 217.072

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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