NCID-ZINC04772355

MMsINC code: MMs02403094

• Type: Neutral
• Formula: C₂₂H₁₈N₆O₆S
• SMILES: S(=O)(=O)(N)c1ccc(N=Nc2[nH]cc(n2)CC(\N=C/2\CC(=O)C(=O)c3c\2cccc3)C(O)=O)cc1
• InChI: InChI=1/C22H18N6O6S/c23-35(33,34)14-7-5-12(6-8-14)27-28-22-24-11-13(25-22)9-18(21(31)32)26-17-10-19(29)20(30)16-4-2-1-3-15(16)17/h1-8,11,18H,9-10H2,(H,24,25)(H,31,32)(H2,23,33,34)/b26-17+,28-27+/t18-/m0/s1

Potential Energy
Epot(MMFF94)=97.2533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.488 g/mol
• logS: -5.75508
• SlogP: 2.11297
• Reactive groups: 0

Topological Properties

• Globularity: 0.107697
• Sterimol/B1: 3.54796
• Sterimol/B2: 4.46637
• Sterimol/B3: 4.5077
• Sterimol/B4: 8.69856
• Sterimol/L: 17.9656

Surface and Volume Properties

• Accessible surface: 723.221
• Positive charged surface: 395.94
• Negative charged surface: 327.281
• Volume: 414.625
• Hydrophobic surface: 382.186
• Hydrophilic surface: 341.035

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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: 1
• Oprea's lead like rule: 0