ACROSORGANICS-ZINC04235524

MMsINC code: MMs00016774

• Type: Neutral
• Formula: C₂₇H₃₁N₂O₇S₂+
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)ccc1C=1c2c(OC3=CC(=[N+](CC)CC)C=CC=13)cc(N(CC)CC)cc2
• InChI: InChI=1/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1

Potential Energy
Epot(MMFF94)=155.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.684 g/mol
• logS: -7.02893
• SlogP: 2.85339
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944713
• Sterimol/B1: 3.60465
• Sterimol/B2: 5.67971
• Sterimol/B3: 5.68643
• Sterimol/B4: 10.7811
• Sterimol/L: 18.2015

Surface and Volume Properties

• Accessible surface: 815.44
• Positive charged surface: 490.84
• Negative charged surface: 322.376
• Volume: 492
• Hydrophobic surface: 499.413
• Hydrophilic surface: 316.027

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• 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