PUBCHEM-ZINC05736073

MMsINC code: MMs03365961

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅S
• SMILES: S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CC(=O)NC1
• InChI: InChI=1/C14H18N2O5S/c1-5-10-9(6(2)17)13(19)16(10)11(14(20)21)12(5)22-7-3-8(18)15-4-7/h5-7,9-10,17H,3-4H2,1-2H3,(H,15,18)(H,20,21)/t5-,6-,7-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=128.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.373 g/mol
• logS: -1.74761
• SlogP: -0.2382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641931
• Sterimol/B1: 2.16076
• Sterimol/B2: 2.85252
• Sterimol/B3: 4.52718
• Sterimol/B4: 7.00044
• Sterimol/L: 15.781

Surface and Volume Properties

• Accessible surface: 514.876
• Positive charged surface: 300.833
• Negative charged surface: 195.879
• Volume: 281.125
• Hydrophobic surface: 204.987
• Hydrophilic surface: 309.889

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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