ASINEX-ZINC04718539

MMsINC code: MMs00364644

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₄S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C18H17N3O4S/c19-26(24,25)11-8-9-16-15(10-11)12-5-3-6-13(12)18(20-16)14-4-1-2-7-17(14)21(22)23/h1-5,7-10,12-13,18,20H,6H2,(H2,19,24,25)/t12-,13-,18-/m0/s1

Potential Energy
Epot(MMFF94)=88.7901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.417 g/mol
• logS: -4.63742
• SlogP: 3.1642
• Reactive groups: 0

Topological Properties

• Globularity: 0.094329
• Sterimol/B1: 2.33088
• Sterimol/B2: 4.81162
• Sterimol/B3: 5.72359
• Sterimol/B4: 5.75152
• Sterimol/L: 16.205

Surface and Volume Properties

• Accessible surface: 568.594
• Positive charged surface: 276.909
• Negative charged surface: 291.685
• Volume: 317.375
• Hydrophobic surface: 323.739
• Hydrophilic surface: 244.855

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1