AURORAFEINCHEMIE-ZINC03875439

MMsINC code: MMs00457502

• Type: Ionized
• Formula: C₁₉H₁₈N₃O₅S-
• SMILES: S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1ccccc1
• InChI: InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=77.4009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.435 g/mol
• logS: -5.03351
• SlogP: 0.56062
• Reactive groups: 0

Topological Properties

• Globularity: 0.10594
• Sterimol/B1: 2.31322
• Sterimol/B2: 3.51034
• Sterimol/B3: 4.69249
• Sterimol/B4: 9.84709
• Sterimol/L: 16.1602

Surface and Volume Properties

• Accessible surface: 615.109
• Positive charged surface: 274.094
• Negative charged surface: 309.752
• Volume: 353.75
• Hydrophobic surface: 395.08
• Hydrophilic surface: 220.029

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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