ASINEX-ZINC00908202

MMsINC code: MMs00215891

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₆S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1oc(cc1)C
• InChI: InChI=1/C24H23N3O6S/c1-15-6-11-19(33-15)21-20(23(29)24(30)27(21)14-16-5-4-12-25-13-16)22(28)17-7-9-18(10-8-17)34(31,32)26(2)3/h4-13,21,29H,14H2,1-3H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=86.1829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.529 g/mol
• logS: -4.35088
• SlogP: 3.37372
• Reactive groups: 1

Topological Properties

• Globularity: 0.123384
• Sterimol/B1: 2.45243
• Sterimol/B2: 3.2066
• Sterimol/B3: 6.01993
• Sterimol/B4: 8.42685
• Sterimol/L: 18.0722

Surface and Volume Properties

• Accessible surface: 709.802
• Positive charged surface: 449.528
• Negative charged surface: 260.273
• Volume: 431
• Hydrophobic surface: 526.202
• Hydrophilic surface: 183.6

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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