PUBCHEM-ZINC05926759

MMsINC code: MMs03447086

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1O)C
• InChI: InChI=1/C19H20N4O4S/c1-11-7-15(18(24)8-12(11)2)16-9-17(23-22-16)19(25)21-10-13-3-5-14(6-4-13)28(20,26)27/h3-9,24H,10H2,1-2H3,(H,21,25)(H,22,23)(H2,20,26,27)

Potential Energy
Epot(MMFF94)=47.1022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.459 g/mol
• logS: -5.09555
• SlogP: 2.24294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0201956
• Sterimol/B1: 2.21485
• Sterimol/B2: 3.59767
• Sterimol/B3: 3.6819
• Sterimol/B4: 7.08809
• Sterimol/L: 21.8521

Surface and Volume Properties

• Accessible surface: 663.772
• Positive charged surface: 374.19
• Negative charged surface: 289.582
• Volume: 353.625
• Hydrophobic surface: 388.313
• Hydrophilic surface: 275.459

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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