NCID-ZINC01862776

MMsINC code: MMs02374269

• Type: Neutral
• Formula: C₂₄H₂₆N₃O₄S₂+
• SMILES: S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C24H25N3O4S2/c25-33(30,31)20-13-11-19(12-14-20)18-26-24(29)21-8-2-3-9-22(21)32-23(28)10-4-7-17-27-15-5-1-6-16-27/h1-3,5-6,8-9,11-16H,4,7,10,17-18H2,(H2-,25,26,29,30,31)/p+1

Potential Energy
Epot(MMFF94)=69.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.621 g/mol
• logS: -5.62551
• SlogP: 3.5735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379453
• Sterimol/B1: 3.34017
• Sterimol/B2: 3.49542
• Sterimol/B3: 4.29385
• Sterimol/B4: 11.4347
• Sterimol/L: 21.7837

Surface and Volume Properties

• Accessible surface: 807.278
• Positive charged surface: 484.119
• Negative charged surface: 323.159
• Volume: 444.5
• Hydrophobic surface: 568.348
• Hydrophilic surface: 238.93

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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