PUBCHEM-ZINC02062202

MMsINC code: MMs02867970

• Type: Ionized
• Formula: C₂₈H₂₀ClN₂O₆S-
• SMILES: Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3ccccc3C(=O)[O-])\C2=O)=NC(C)=C1C(OCC)=O
• InChI: InChI=1/C28H21ClN2O6S/c1-3-36-27(35)23-15(2)30-28-31(24(23)19-10-6-7-11-20(19)29)25(32)22(38-28)14-16-12-13-21(37-16)17-8-4-5-9-18(17)26(33)34/h4-14,24H,3H2,1-2H3,(H,33,34)/p-1/b22-14-/t24-/m0/s1

Potential Energy
Epot(MMFF94)=50.8896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.995 g/mol
• logS: -9.43077
• SlogP: 4.9233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686166
• Sterimol/B1: 3.39015
• Sterimol/B2: 4.02765
• Sterimol/B3: 5.19596
• Sterimol/B4: 7.72366
• Sterimol/L: 19.8361

Surface and Volume Properties

• Accessible surface: 792.055
• Positive charged surface: 394.659
• Negative charged surface: 397.396
• Volume: 481
• Hydrophobic surface: 611.004
• Hydrophilic surface: 181.051

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0