ANALYTICONDISCOVERY-ZINC04200803

MMsINC code: MMs00029552

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₇S
• SMILES: s1cccc1C(=O)NC1C=C(CC(OC(=O)NCC=C)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C26H30N4O7S/c1-3-10-28-26(35)37-20-14-16(13-18(22(20)31)29-25(34)21-5-4-11-38-21)24(33)30-19(23(27)32)12-15-6-8-17(36-2)9-7-15/h3-9,11,13,18-20,22,31H,1,10,12,14H2,2H3,(H2,27,32)(H,28,35)(H,29,34)(H,30,33)/t18-,19+,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=74.84 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.613 g/mol
• logS: -4.75781
• SlogP: 1.03967
• Reactive groups: 0

Topological Properties

• Globularity: 0.202345
• Sterimol/B1: 2.44935
• Sterimol/B2: 7.07643
• Sterimol/B3: 9.47268
• Sterimol/B4: 9.52721
• Sterimol/L: 19.2311

Surface and Volume Properties

• Accessible surface: 881.892
• Positive charged surface: 521.051
• Negative charged surface: 360.841
• Volume: 489.25
• Hydrophobic surface: 548.901
• Hydrophilic surface: 332.991

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0