ENAMINE-ZINC03476243

MMsINC code: MMs01463683

• Type: Ionized
• Formula: C₂₄H₂₂N₃O₅S-
• SMILES: S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N\N=C\c1ccccc1C(=O)[O-])C)c1ccc(cc1)C
• InChI: InChI=1/C24H23N3O5S/c1-17-7-13-21(14-8-17)33(31,32)27(2)16-18-9-11-19(12-10-18)23(28)26-25-15-20-5-3-4-6-22(20)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/p-1/b25-15+

Potential Energy
Epot(MMFF94)=80.9709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.522 g/mol
• logS: -5.92338
• SlogP: 2.20952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0293222
• Sterimol/B1: 3.04032
• Sterimol/B2: 3.11734
• Sterimol/B3: 5.38273
• Sterimol/B4: 5.99204
• Sterimol/L: 24.3307

Surface and Volume Properties

• Accessible surface: 761.502
• Positive charged surface: 398.312
• Negative charged surface: 363.19
• Volume: 428
• Hydrophobic surface: 541.852
• Hydrophilic surface: 219.65

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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: 1