ANALYTICONDISCOVERY-ZINC04221869

MMsINC code: MMs00030257

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₉S
• SMILES: S(=O)(=O)(CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)c1ccccc1
• InChI: InChI=1/C25H31N3O9S/c1-37-16-9-7-15(8-10-16)11-18(23(26)32)28-24(33)25(34)12-19(22(31)20(29)13-25)27-21(30)14-38(35,36)17-5-3-2-4-6-17/h2-10,18-20,22,29,31,34H,11-14H2,1H3,(H2,26,32)(H,27,30)(H,28,33)/t18-,19-,20+,22+,25-/m0/s1

Potential Energy
Epot(MMFF94)=132.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.601 g/mol
• logS: -3.97378
• SlogP: -1.58683
• Reactive groups: 0

Topological Properties

• Globularity: 0.040367
• Sterimol/B1: 2.37212
• Sterimol/B2: 2.54479
• Sterimol/B3: 5.39211
• Sterimol/B4: 10.4553
• Sterimol/L: 23.0623

Surface and Volume Properties

• Accessible surface: 832.703
• Positive charged surface: 517.538
• Negative charged surface: 315.165
• Volume: 483.25
• Hydrophobic surface: 516.585
• Hydrophilic surface: 316.118

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0