FDA-ZINC01530732

MMsINC code: MMs01725534

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c2c(ccc1OCC)cccc2
• InChI: InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19+/m0/s1

Potential Energy
Epot(MMFF94)=179.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.482 g/mol
• logS: -5.67361
• SlogP: 2.4838
• Reactive groups: 0

Topological Properties

• Globularity: 0.0460728
• Sterimol/B1: 2.33187
• Sterimol/B2: 3.39619
• Sterimol/B3: 3.76083
• Sterimol/B4: 11.0359
• Sterimol/L: 15.9216

Surface and Volume Properties

• Accessible surface: 654.076
• Positive charged surface: 352.421
• Negative charged surface: 268.861
• Volume: 374.5
• Hydrophobic surface: 414.133
• Hydrophilic surface: 239.943

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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