CHEMDIV-ZINC01774444

MMsINC code: MMs00868013

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₅S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccc(cc1)C
• InChI: InChI=1/C28H29N3O5S/c1-19-12-14-22(15-13-19)37(34,35)31-25(16-20-8-4-3-5-9-20)27(32)30-26(28(33)36-2)17-21-18-29-24-11-7-6-10-23(21)24/h3-15,18,25-26,29,31H,16-17H2,1-2H3,(H,30,32)/t25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=92.5331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.622 g/mol
• logS: -6.22616
• SlogP: 3.26636
• Reactive groups: 0

Topological Properties

• Globularity: 0.122138
• Sterimol/B1: 3.51611
• Sterimol/B2: 3.6651
• Sterimol/B3: 6.3463
• Sterimol/B4: 9.50125
• Sterimol/L: 16.0159

Surface and Volume Properties

• Accessible surface: 780.955
• Positive charged surface: 472.787
• Negative charged surface: 304.44
• Volume: 485.875
• Hydrophobic surface: 629.334
• Hydrophilic surface: 151.621

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1