MMsINC Database Search


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MMsINC code: MMs03124530

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1cc(O)ccc
1

InChI:

InChI=1/C22H18N2O4S/c1-13-18(21(27)28-2)19(15-8-4-3-5-9-15)24-20(26)17(29-22(24)23-13)12-14-7-6-10-16(25)11-14/h3-12,19,25H,1-2H3/b17-12+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3345 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.63072	SlogP: 3.9619	Reactive groups: 0

Topological Properties
Globularity: 0.134672	Sterimol/B1: 2.97275	Sterimol/B2: 4.65261	Sterimol/B3: 4.85606
Sterimol/B4: 8.39756	Sterimol/L: 15.6665

Surface and Volume Properties
Accessible surface: 636.64	Positive charged surface: 387.811	Negative charged surface: 248.829	Volume: 364.75
Hydrophobic surface: 491.285	Hydrophilic surface: 145.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.