IFLAB-ZINC03866372

MMsINC code: MMs02005912

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(C(O)=O)c1ccccc1
• InChI: InChI=1/C20H22N2O5S/c23-19(21-18(20(24)25)15-7-3-1-4-8-15)16-9-11-17(12-10-16)28(26,27)22-13-5-2-6-14-22/h1,3-4,7-12,18H,2,5-6,13-14H2,(H,21,23)(H,24,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=69.2927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.471 g/mol
• logS: -3.96246
• SlogP: 2.5124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597271
• Sterimol/B1: 2.78036
• Sterimol/B2: 3.87405
• Sterimol/B3: 5.10243
• Sterimol/B4: 6.7663
• Sterimol/L: 19.0569

Surface and Volume Properties

• Accessible surface: 656.168
• Positive charged surface: 375.829
• Negative charged surface: 280.339
• Volume: 363.125
• Hydrophobic surface: 485.778
• Hydrophilic surface: 170.39

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