IBS-ZINC04085258

MMsINC code: MMs01879516

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₅S
• SMILES: S1C2N(C(C(=O)NC(C(O)C)C(O)=O)C1(C)C)C(=O)c1c2cccc1
• InChI: InChI=1/C17H20N2O5S/c1-8(20)11(16(23)24)18-13(21)12-17(2,3)25-15-10-7-5-4-6-9(10)14(22)19(12)15/h4-8,11-12,15,20H,1-3H3,(H,18,21)(H,23,24)/t8-,11-,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=131.031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.422 g/mol
• logS: -3.51637
• SlogP: 1.0807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873998
• Sterimol/B1: 2.94218
• Sterimol/B2: 3.18584
• Sterimol/B3: 4.75271
• Sterimol/B4: 7.1911
• Sterimol/L: 16.3243

Surface and Volume Properties

• Accessible surface: 564.85
• Positive charged surface: 339.799
• Negative charged surface: 225.051
• Volume: 324.375
• Hydrophobic surface: 334.844
• Hydrophilic surface: 230.006

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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