ASINEX-ZINC04756038

MMsINC code: MMs00369689

• Type: Tautomer
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: s1cccc1/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C20H21N3O5S/c1-21(2)10-4-11-22-17(13-6-8-14(9-7-13)23(27)28)16(19(25)20(22)26)18(24)15-5-3-12-29-15/h3,5-9,12,17,24H,4,10-11H2,1-2H3/b18-16-/t17-/m1/s1

Potential Energy
Epot(MMFF94)=108.28 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.55916
• SlogP: 3.1252
• Reactive groups: 1

Topological Properties

• Globularity: 0.14384
• Sterimol/B1: 3.03323
• Sterimol/B2: 5.28288
• Sterimol/B3: 5.65433
• Sterimol/B4: 6.88586
• Sterimol/L: 14.8623

Surface and Volume Properties

• Accessible surface: 621.811
• Positive charged surface: 371.621
• Negative charged surface: 250.19
• Volume: 369.5
• Hydrophobic surface: 419.644
• Hydrophilic surface: 202.167

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1