PUBCHEM-ZINC02516792

MMsINC code: MMs02891511

• Type: Neutral
• Formula: C₂₁H₂₁Cl₂N₂O₆S₄+
• SMILES: Clc1cc2N(CCCS(O)(=O)=O)/C(/Sc2cc1)=C/c1sc2c([n+]1CCCS(O)(=O)=O)cc(Cl)cc2
• InChI: InChI=1/C21H20Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31)/p+1

Potential Energy
Epot(MMFF94)=92.4957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.577 g/mol
• logS: -6.58182
• SlogP: 4.0971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542037
• Sterimol/B1: 2.88977
• Sterimol/B2: 2.90405
• Sterimol/B3: 3.7579
• Sterimol/B4: 10.9422
• Sterimol/L: 19.0847

Surface and Volume Properties

• Accessible surface: 768.998
• Positive charged surface: 324.675
• Negative charged surface: 444.323
• Volume: 461.75
• Hydrophobic surface: 499.962
• Hydrophilic surface: 269.036

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