PUBCHEM-ZINC06621489

MMsINC code: MMs03824958

• Type: Tautomer
• Formula: C₂₄H₂₂N₂O₃S
• SMILES: s1cccc1/C(/O)=C\1/C(N(Cc2ccccc2)C(=O)C/1=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C24H22N2O3S/c1-25(2)18-12-10-17(11-13-18)21-20(22(27)19-9-6-14-30-19)23(28)24(29)26(21)15-16-7-4-3-5-8-16/h3-14,21,27H,15H2,1-2H3/b22-20-/t21-/m0/s1

Potential Energy
Epot(MMFF94)=112.514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.517 g/mol
• logS: -5.36458
• SlogP: 4.7979
• Reactive groups: 1

Topological Properties

• Globularity: 0.253913
• Sterimol/B1: 2.99307
• Sterimol/B2: 3.51238
• Sterimol/B3: 6.65054
• Sterimol/B4: 7.88731
• Sterimol/L: 15.5079

Surface and Volume Properties

• Accessible surface: 655.223
• Positive charged surface: 402.779
• Negative charged surface: 252.443
• Volume: 399
• Hydrophobic surface: 537.972
• Hydrophilic surface: 117.251

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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