ACROSORGANICS-ZINC04261864

MMsINC code: MMs00016952

• Type: Neutral
• Formula: C₃₂H₃₀N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1c(C)c(Nc2c3c(C(=O)c4c(cccc4)C3=O)c(Nc3c(C)c(S(O)(=O)=O)c(cc3C)C)cc2)c(cc1C)C
• InChI: InChI=1/C32H30N2O8S2/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42)

Potential Energy
Epot(MMFF94)=615.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 634.73 g/mol
• logS: -8.1886
• SlogP: 5.16172
• Reactive groups: 0

Topological Properties

• Globularity: 0.0971874
• Sterimol/B1: 2.36607
• Sterimol/B2: 3.30135
• Sterimol/B3: 7.52282
• Sterimol/B4: 10.6
• Sterimol/L: 19.3989

Surface and Volume Properties

• Accessible surface: 824.542
• Positive charged surface: 446.131
• Negative charged surface: 378.411
• Volume: 535.75
• Hydrophobic surface: 578.111
• Hydrophilic surface: 246.431

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