PUBCHEM-ZINC02955282

MMsINC code: MMs02966365

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(N3CC4C(C=CC4)c(c1)c23)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C24H23N3O4S/c25-32(30,31)17-11-21-18-4-1-3-15(18)13-26-23(14-7-9-16(10-8-14)27(28)29)20-6-2-5-19(20)22(12-17)24(21)26/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H2,25,30,31)/t15-,18-,19-,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=186.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.531 g/mol
• logS: -5.43971
• SlogP: 4.232
• Reactive groups: 0

Topological Properties

• Globularity: 0.850502
• Sterimol/B1: 4.4143
• Sterimol/B2: 5.85918
• Sterimol/B3: 6.18293
• Sterimol/B4: 7.74544
• Sterimol/L: 11.4187

Surface and Volume Properties

• Accessible surface: 621.276
• Positive charged surface: 339.376
• Negative charged surface: 281.9
• Volume: 391
• Hydrophobic surface: 355.251
• Hydrophilic surface: 266.025

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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