PUBCHEM-ZINC04558654

MMsINC code: MMs03134047

• Type: Neutral
• Formula: C₃₁H₃₅N₂O₆S₂+
• SMILES: S(O)(=O)(=O)c1cc(c2c(c1)cc(S(O)(=O)=O)cc2)C(c1ccc(N(CC)CC)cc1)=C1C=CC(=[N+](CC)CC)C=C1
• InChI: InChI=1/C31H34N2O6S2/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)/p+1

Potential Energy
Epot(MMFF94)=168.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.761 g/mol
• logS: -8.63528
• SlogP: 4.28649
• Reactive groups: 0

Topological Properties

• Globularity: 0.230779
• Sterimol/B1: 6.14488
• Sterimol/B2: 6.79272
• Sterimol/B3: 7.09774
• Sterimol/B4: 9.33573
• Sterimol/L: 18.3777

Surface and Volume Properties

• Accessible surface: 900.187
• Positive charged surface: 503.201
• Negative charged surface: 388.019
• Volume: 548.125
• Hydrophobic surface: 555.71
• Hydrophilic surface: 344.477

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0