NCID-ZINC01690156

MMsINC code: MMs02322502

• Type: Neutral
• Formula: C₂₈H₂₀N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1c2c(cccc2)c(NC(=O)c2ccc(cc2)C(=O)Nc2c3c(cccc3)c(S(O)(=O)=O)cc2)cc1
• InChI: InChI=1/C28H20N2O8S2/c31-27(29-23-13-15-25(39(33,34)35)21-7-3-1-5-19(21)23)17-9-11-18(12-10-17)28(32)30-24-14-16-26(40(36,37)38)22-8-4-2-6-20(22)24/h1-16H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)

Potential Energy
Epot(MMFF94)=161.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.606 g/mol
• logS: -9.18076
• SlogP: 3.8596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0189662
• Sterimol/B1: 2.30815
• Sterimol/B2: 2.3284
• Sterimol/B3: 5.17228
• Sterimol/B4: 8.00091
• Sterimol/L: 24.2994

Surface and Volume Properties

• Accessible surface: 805.645
• Positive charged surface: 341.784
• Negative charged surface: 443.286
• Volume: 471.125
• Hydrophobic surface: 521.137
• Hydrophilic surface: 284.508

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0