PUBCHEM-ZINC04997027

MMsINC code: MMs03188282

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₅S
• SMILES: S(=O)(=O)(NCC(O)c1ccccc1)c1ccc(NC(OCCCCC)=O)cc1
• InChI: InChI=1/C20H26N2O5S/c1-2-3-7-14-27-20(24)22-17-10-12-18(13-11-17)28(25,26)21-15-19(23)16-8-5-4-6-9-16/h4-6,8-13,19,21,23H,2-3,7,14-15H2,1H3,(H,22,24)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=46.4241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.503 g/mol
• logS: -4.62655
• SlogP: 3.5327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0372721
• Sterimol/B1: 3.77278
• Sterimol/B2: 4.10206
• Sterimol/B3: 4.84891
• Sterimol/B4: 7.92224
• Sterimol/L: 20.8457

Surface and Volume Properties

• Accessible surface: 725.117
• Positive charged surface: 448.565
• Negative charged surface: 276.552
• Volume: 378.875
• Hydrophobic surface: 520.566
• Hydrophilic surface: 204.551

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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