PUBCHEM-ZINC06489045

MMsINC code: MMs03763767

• Type: Ionized
• Formula: C₂₈H₁₉Cl₂N₂O₆S-
• SMILES: Clc1ccccc1C1N2C(S\C(=C/c3oc(cc3)-c3cc(C(=O)[O-])c(Cl)cc3)\C2=O)=NC(C)=C1C(OCC)=O
• InChI: InChI=1/C28H20Cl2N2O6S/c1-3-37-27(36)23-14(2)31-28-32(24(23)17-6-4-5-7-19(17)29)25(33)22(39-28)13-16-9-11-21(38-16)15-8-10-20(30)18(12-15)26(34)35/h4-13,24H,3H2,1-2H3,(H,34,35)/p-1/b22-13+/t24-/m0/s1

Potential Energy
Epot(MMFF94)=51.9151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.44 g/mol
• logS: -10.1651
• SlogP: 5.5767
• Reactive groups: 0

Topological Properties

• Globularity: 0.150406
• Sterimol/B1: 4.95978
• Sterimol/B2: 5.09663
• Sterimol/B3: 6.16912
• Sterimol/B4: 7.75422
• Sterimol/L: 18.3016

Surface and Volume Properties

• Accessible surface: 785.611
• Positive charged surface: 358.193
• Negative charged surface: 427.418
• Volume: 490.875
• Hydrophobic surface: 599.941
• Hydrophilic surface: 185.67

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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