CHEMSTAR-ZINC02252096

MMsINC code: MMs01080642

• Type: Ionized
• Formula: C₂₄H₂₀N₃O₄S-
• SMILES: S(=O)(=O)(N\N=C\c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C24H21N3O4S/c1-16-13-21(17(2)27(16)22-10-7-19(8-11-22)24(28)29)15-25-26-32(30,31)23-12-9-18-5-3-4-6-20(18)14-23/h3-15,26H,1-2H3,(H,28,29)/p-1/b25-15+

Potential Energy
Epot(MMFF94)=109.986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.507 g/mol
• logS: -6.40824
• SlogP: 2.92324
• Reactive groups: 0

Topological Properties

• Globularity: 0.0387073
• Sterimol/B1: 2.18167
• Sterimol/B2: 2.24511
• Sterimol/B3: 4.83403
• Sterimol/B4: 8.06133
• Sterimol/L: 22.2074

Surface and Volume Properties

• Accessible surface: 725.493
• Positive charged surface: 350.065
• Negative charged surface: 363.461
• Volume: 407.625
• Hydrophobic surface: 532.036
• Hydrophilic surface: 193.457

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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