IFLAB-ZINC03866384

MMsINC code: MMs02005930

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C21H24N2O5S/c24-20(22-19(21(25)26)15-16-7-3-1-4-8-16)17-9-11-18(12-10-17)29(27,28)23-13-5-2-6-14-23/h1,3-4,7-12,19H,2,5-6,13-15H2,(H,22,24)(H,25,26)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=66.6251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.498 g/mol
• logS: -4.02393
• SlogP: 2.28687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712118
• Sterimol/B1: 2.4385
• Sterimol/B2: 3.13795
• Sterimol/B3: 4.45514
• Sterimol/B4: 8.85228
• Sterimol/L: 17.0708

Surface and Volume Properties

• Accessible surface: 673.807
• Positive charged surface: 395.471
• Negative charged surface: 278.336
• Volume: 380.375
• Hydrophobic surface: 504.39
• Hydrophilic surface: 169.417

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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