ENAMINE-ZINC02726248

MMsINC code: MMs01286710

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₇S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O
• InChI: InChI=1/C23H25N3O7S/c1-2-3-12-26-21(28)18-9-6-16(13-19(18)22(26)29)23(30)33-14-20(27)25-11-10-15-4-7-17(8-5-15)34(24,31)32/h4-9,13H,2-3,10-12,14H2,1H3,(H,25,27)(H2,24,31,32)

Potential Energy
Epot(MMFF94)=45.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.533 g/mol
• logS: -5.58921
• SlogP: 1.24577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0182908
• Sterimol/B1: 2.20131
• Sterimol/B2: 3.8181
• Sterimol/B3: 5.16794
• Sterimol/B4: 5.34592
• Sterimol/L: 28.2518

Surface and Volume Properties

• Accessible surface: 814.58
• Positive charged surface: 486.534
• Negative charged surface: 328.046
• Volume: 429.375
• Hydrophobic surface: 490.332
• Hydrophilic surface: 324.248

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0