ASINEX-ZINC00728064

MMsINC code: MMs00155769

• Type: Neutral
• Formula: C₂₄H₂₂N₄O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C24H22N4O5S/c1-27(2)34(32,33)19-9-7-17(8-10-19)22(29)20-21(18-6-4-12-26-14-18)28(24(31)23(20)30)15-16-5-3-11-25-13-16/h3-14,21,30H,15H2,1-2H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=97.5667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.529 g/mol
• logS: -3.02778
• SlogP: 2.8673
• Reactive groups: 1

Topological Properties

• Globularity: 0.0889015
• Sterimol/B1: 2.79506
• Sterimol/B2: 3.93137
• Sterimol/B3: 6.17118
• Sterimol/B4: 6.85563
• Sterimol/L: 19.3033

Surface and Volume Properties

• Accessible surface: 687.385
• Positive charged surface: 454.417
• Negative charged surface: 232.968
• Volume: 425.125
• Hydrophobic surface: 491.028
• Hydrophilic surface: 196.357

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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