ENAMINE-ZINC03348320

MMsINC code: MMs01387815

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₆S₂
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C(=O)NCc1ccc(S(=O)(=O)N)cc1)c1ccc(OCC)cc1
• InChI: InChI=1/C22H23N3O6S2/c1-2-31-19-9-13-21(14-10-19)33(29,30)25-18-7-5-17(6-8-18)22(26)24-15-16-3-11-20(12-4-16)32(23,27)28/h3-14,25H,2,15H2,1H3,(H,24,26)(H2,23,27,28)

Potential Energy
Epot(MMFF94)=45.854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.573 g/mol
• logS: -5.56495
• SlogP: 2.7299
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565154
• Sterimol/B1: 2.15126
• Sterimol/B2: 4.50681
• Sterimol/B3: 4.69724
• Sterimol/B4: 9.21316
• Sterimol/L: 22.8322

Surface and Volume Properties

• Accessible surface: 770.625
• Positive charged surface: 427.33
• Negative charged surface: 343.295
• Volume: 422.25
• Hydrophobic surface: 481.245
• Hydrophilic surface: 289.38

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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