PUBCHEM-ZINC05533027

MMsINC code: MMs03300505

• Type: Ionized
• Formula: C₂₂H₁₅N₂O₄S-
• SMILES: S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1cc(ccc1)C
• InChI: InChI=1/C22H16N2O4S/c1-13-3-2-4-16(11-13)23-22-24-20(25)19(29-22)12-17-9-10-18(28-17)14-5-7-15(8-6-14)21(26)27/h2-12H,1H3,(H,26,27)(H,23,24,25)/p-1/b19-12-

Potential Energy
Epot(MMFF94)=53.2829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.438 g/mol
• logS: -7.85981
• SlogP: 3.70092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0014023
• Sterimol/B1: 2.19778
• Sterimol/B2: 2.51985
• Sterimol/B3: 5.60324
• Sterimol/B4: 7.02622
• Sterimol/L: 19.7929

Surface and Volume Properties

• Accessible surface: 675.401
• Positive charged surface: 325.08
• Negative charged surface: 350.321
• Volume: 367
• Hydrophobic surface: 476.259
• Hydrophilic surface: 199.142

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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