IFLAB-ZINC04325628

MMsINC code: MMs02041363

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N(CC1OCCC1)C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C
• InChI: InChI=1/C21H24N2O5S/c1-15(24)17-5-3-6-18(13-17)22-21(25)16-8-10-20(11-9-16)29(26,27)23(2)14-19-7-4-12-28-19/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,22,25)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=95.0846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.498 g/mol
• logS: -4.27572
• SlogP: 2.941
• Reactive groups: 0

Topological Properties

• Globularity: 0.0843801
• Sterimol/B1: 3.36098
• Sterimol/B2: 4.37907
• Sterimol/B3: 5.73132
• Sterimol/B4: 6.59552
• Sterimol/L: 18.2003

Surface and Volume Properties

• Accessible surface: 676.863
• Positive charged surface: 422.598
• Negative charged surface: 254.265
• Volume: 383
• Hydrophobic surface: 541.829
• Hydrophilic surface: 135.034

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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