NCID-ZINC01576968

MMsINC code: MMs02235374

• Type: Neutral
• Formula: C₂₁H₁₆N₂O₉S₂
• SMILES: S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)Nc3cc4c(cc3)c(O)cc(S(O)(=O)=O)c4)cc2)c1
• InChI: InChI=1/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)

Potential Energy
Epot(MMFF94)=84.713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.496 g/mol
• logS: -6.38405
• SlogP: 2.4102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0265464
• Sterimol/B1: 2.097
• Sterimol/B2: 5.11966
• Sterimol/B3: 5.34327
• Sterimol/B4: 5.95719
• Sterimol/L: 20.7765

Surface and Volume Properties

• Accessible surface: 716.451
• Positive charged surface: 329.317
• Negative charged surface: 365.663
• Volume: 390.875
• Hydrophobic surface: 325.699
• Hydrophilic surface: 390.752

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0