PUBCHEM-ZINC02857916

MMsINC code: MMs02942233

• Type: Neutral
• Formula: C₁₉H₁₆N₄O₆S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc2NC(=O)C(=O)Nc2cc1
• InChI: InChI=1/C19H16N4O6S/c24-17-18(25)22-15-8-11(5-6-14(15)21-17)30(28,29)23-16(19(26)27)7-10-9-20-13-4-2-1-3-12(10)13/h1-6,8-9,16,20,23H,7H2,(H,21,24)(H,22,25)(H,26,27)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=68.7716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.425 g/mol
• logS: -3.89099
• SlogP: 1.03267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0954102
• Sterimol/B1: 2.54797
• Sterimol/B2: 3.87929
• Sterimol/B3: 3.93107
• Sterimol/B4: 6.76737
• Sterimol/L: 17.4303

Surface and Volume Properties

• Accessible surface: 616.826
• Positive charged surface: 328.634
• Negative charged surface: 285.396
• Volume: 352.375
• Hydrophobic surface: 295.166
• Hydrophilic surface: 321.66

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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