CHEMDIV-ZINC03624174

MMsINC code: MMs00911681

• Type: Neutral
• Formula: C₂₂H₁₆N₄O₆S₂
• SMILES: s1c2sc(C(=O)Nc3ccccc3C(O)=O)c(N)c2c(N)c1C(=O)Nc1ccccc1C(O)=O
• InChI: InChI=1/C22H16N4O6S2/c23-14-13-15(24)17(19(28)26-12-8-4-2-6-10(12)21(31)32)34-22(13)33-16(14)18(27)25-11-7-3-1-5-9(11)20(29)30/h1-8H,23-24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

Potential Energy
Epot(MMFF94)=131.374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.524 g/mol
• logS: -6.92994
• SlogP: 4.0282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0204093
• Sterimol/B1: 2.94208
• Sterimol/B2: 3.78168
• Sterimol/B3: 3.96565
• Sterimol/B4: 5.66136
• Sterimol/L: 22.362

Surface and Volume Properties

• Accessible surface: 708.809
• Positive charged surface: 371.932
• Negative charged surface: 331.585
• Volume: 402.75
• Hydrophobic surface: 417.52
• Hydrophilic surface: 291.289

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 1
• Oprea's lead like rule: 0