ASINEX-ZINC04756039

MMsINC code: MMs00369697

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=100.382 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: 0.104011
• Sterimol/B1: 3.0922
• Sterimol/B2: 3.57738
• Sterimol/B3: 4.31907
• Sterimol/B4: 10.233
• Sterimol/L: 16.7451

Surface and Volume Properties

• Accessible surface: 663.602
• Positive charged surface: 391.227
• Negative charged surface: 272.375
• Volume: 371.125
• Hydrophobic surface: 485.449
• Hydrophilic surface: 178.153

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