NCID-ZINC04365844

MMsINC code: MMs02384148

• Type: Neutral
• Formula: C₂₈H₂₂N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(Nc2c3c(ccc2)C(=O)c2c(cccc2Nc2cc(S(O)(=O)=O)c(cc2)C)C3=O)ccc1C
• InChI: InChI=1/C28H22N2O8S2/c1-15-9-11-17(13-23(15)39(33,34)35)29-21-7-3-5-19-25(21)27(31)20-6-4-8-22(26(20)28(19)32)30-18-12-10-16(2)24(14-18)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

Potential Energy
Epot(MMFF94)=169.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.622 g/mol
• logS: -7.54672
• SlogP: 3.92804
• Reactive groups: 0

Topological Properties

• Globularity: 0.14666
• Sterimol/B1: 2.12291
• Sterimol/B2: 5.72788
• Sterimol/B3: 6.71762
• Sterimol/B4: 6.96083
• Sterimol/L: 20.5348

Surface and Volume Properties

• Accessible surface: 793.983
• Positive charged surface: 404.295
• Negative charged surface: 389.688
• Volume: 478.125
• Hydrophobic surface: 500.686
• Hydrophilic surface: 293.297

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0