CHEMSTAR-ZINC01861351

MMsINC code: MMs01079462

• Type: Neutral
• Formula: C₂₄H₂₇N₂O₆S₄+
• SMILES: s1c2c([n+](CCCS(O)(=O)=O)c1\C=C(\C=C\1/Sc3c(N/1CCCS(O)(=O)=O)cccc3)/C)cccc2
• InChI: InChI=1/C24H26N2O6S4/c1-18(16-23-25(12-6-14-35(27,28)29)19-8-2-4-10-21(19)33-23)17-24-26(13-7-15-36(30,31)32)20-9-3-5-11-22(20)34-24/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32)/p+1

Potential Energy
Epot(MMFF94)=117.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.752 g/mol
• logS: -5.94946
• SlogP: 3.7366
• Reactive groups: 0

Topological Properties

• Globularity: 0.211063
• Sterimol/B1: 2.4092
• Sterimol/B2: 4.86458
• Sterimol/B3: 6.96227
• Sterimol/B4: 8.98199
• Sterimol/L: 18.3966

Surface and Volume Properties

• Accessible surface: 830.553
• Positive charged surface: 424.498
• Negative charged surface: 406.055
• Volume: 477.625
• Hydrophobic surface: 530.276
• Hydrophilic surface: 300.277

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