CHEMSTAR-ZINC04013474

MMsINC code: MMs01086241

• Type: Neutral
• Formula: C₂₁H₂₃N₂O₆S₄+
• SMILES: s1c2c([n+](CCCS(O)(=O)=O)c1\C=C\1/Sc3c(N/1CCCS(O)(=O)=O)cccc3)cccc2
• InChI: InChI=1/C21H22N2O6S4/c24-32(25,26)13-5-11-22-16-7-1-3-9-18(16)30-20(22)15-21-23(12-6-14-33(27,28)29)17-8-2-4-10-19(17)31-21/h1-4,7-10,15H,5-6,11-14H2,(H-,24,25,26,27,28,29)/p+1

Potential Energy
Epot(MMFF94)=96.408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.687 g/mol
• logS: -5.11324
• SlogP: 2.7903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0555749
• Sterimol/B1: 3.2571
• Sterimol/B2: 3.38726
• Sterimol/B3: 4.15303
• Sterimol/B4: 9.69594
• Sterimol/L: 16.6958

Surface and Volume Properties

• Accessible surface: 720.972
• Positive charged surface: 363.878
• Negative charged surface: 357.094
• Volume: 430.625
• Hydrophobic surface: 454.585
• Hydrophilic surface: 266.387

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: 1