ACROSORGANICS-ZINC04261884

MMsINC code: MMs00016976

• Type: Neutral
• Formula: C₂₈H₂₂N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(ccc1Nc1c2c(ccc1)C(=O)c1c(cccc1Nc1ccc(cc1S(O)(=O)=O)C)C2=O)C
• InChI: InChI=1/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

Potential Energy
Epot(MMFF94)=154.059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.622 g/mol
• logS: -8.17362
• SlogP: 3.92804
• Reactive groups: 0

Topological Properties

• Globularity: 0.170223
• Sterimol/B1: 2.35281
• Sterimol/B2: 5.30876
• Sterimol/B3: 7.11391
• Sterimol/B4: 7.94847
• Sterimol/L: 17.803

Surface and Volume Properties

• Accessible surface: 794.441
• Positive charged surface: 415.559
• Negative charged surface: 378.883
• Volume: 478.125
• Hydrophobic surface: 543.821
• Hydrophilic surface: 250.62

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