CHEMBRIDGE-ZINC01165436

MMsINC code: MMs00677624

• Type: Neutral
• Formula: C₂₄H₁₈ClNO₅S
• SMILES: Clc1ccccc1C1N(C(=O)C(O)=C1C(=O)c1sccc1)c1ccc(cc1)C(OCC)=O
• InChI: InChI=1/C24H18ClNO5S/c1-2-31-24(30)14-9-11-15(12-10-14)26-20(16-6-3-4-7-17(16)25)19(22(28)23(26)29)21(27)18-8-5-13-32-18/h3-13,20,28H,2H2,1H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=104.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.929 g/mol
• logS: -6.93636
• SlogP: 5.4566
• Reactive groups: 1

Topological Properties

• Globularity: 0.155055
• Sterimol/B1: 3.46656
• Sterimol/B2: 4.6718
• Sterimol/B3: 6.77062
• Sterimol/B4: 7.45963
• Sterimol/L: 18.4687

Surface and Volume Properties

• Accessible surface: 691.903
• Positive charged surface: 353.303
• Negative charged surface: 338.601
• Volume: 408.25
• Hydrophobic surface: 527.054
• Hydrophilic surface: 164.849

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0