NCID-ZINC05762901

MMsINC code: MMs02496377

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₇S
• SMILES: S(=O)(=O)(n1cc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(OC)=O)c1ccc(cc1)C
• InChI: InChI=1/C24H32N4O7S/c1-16-8-10-18(11-9-16)36(32,33)27-14-17(25-15-27)13-19(26-23(31)35-24(2,3)4)21(29)28-12-6-7-20(28)22(30)34-5/h8-11,14-15,19-20H,6-7,12-13H2,1-5H3,(H,26,31)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=123.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.607 g/mol
• logS: -4.85008
• SlogP: 2.02829
• Reactive groups: 0

Topological Properties

• Globularity: 0.147574
• Sterimol/B1: 3.28618
• Sterimol/B2: 4.39895
• Sterimol/B3: 6.64474
• Sterimol/B4: 10.1626
• Sterimol/L: 18.724

Surface and Volume Properties

• Accessible surface: 814.403
• Positive charged surface: 555.038
• Negative charged surface: 259.366
• Volume: 473.25
• Hydrophobic surface: 622.952
• Hydrophilic surface: 191.451

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0