ACROSORGANICS-ZINC04261874

MMsINC code: MMs00016967

• Type: Neutral
• Formula: C₂₈H₂₂N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(ccc1Nc1c2c(C(=O)c3c(cccc3)C2=O)c(Nc2ccc(cc2S(O)(=O)=O)C)cc1)C
• InChI: InChI=1/C28H22N2O8S2/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

Potential Energy
Epot(MMFF94)=146.73 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: 0.16207
• Sterimol/B1: 3.58103
• Sterimol/B2: 4.78977
• Sterimol/B3: 5.11599
• Sterimol/B4: 10.2259
• Sterimol/L: 17.6329

Surface and Volume Properties

• Accessible surface: 773.232
• Positive charged surface: 395.677
• Negative charged surface: 377.555
• Volume: 481.375
• Hydrophobic surface: 525.062
• Hydrophilic surface: 248.17

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