NCID-ZINC01627933

MMsINC code: MMs02273826

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₅S
• SMILES: s1cccc1-c1nc2c(nc1Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)cccc2
• InChI: InChI=1/C24H20N4O5S/c29-20(30)12-11-18(24(32)33)28-23(31)14-7-9-15(10-8-14)25-22-21(19-6-3-13-34-19)26-16-4-1-2-5-17(16)27-22/h1-10,13,18H,11-12H2,(H,25,27)(H,28,31)(H,29,30)(H,32,33)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=129.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.513 g/mol
• logS: -4.85489
• SlogP: 4.1497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287977
• Sterimol/B1: 2.46355
• Sterimol/B2: 3.21375
• Sterimol/B3: 3.57173
• Sterimol/B4: 10.6346
• Sterimol/L: 18.6261

Surface and Volume Properties

• Accessible surface: 752.315
• Positive charged surface: 401.945
• Negative charged surface: 350.37
• Volume: 421.5
• Hydrophobic surface: 492.227
• Hydrophilic surface: 260.088

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 0