MMsINC Database Search


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MMsINC code: MMs02036098

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccccc1O

InChI:

InChI=1/C22H18N2O4S/c1-13-18(21(27)28-2)19(14-8-4-3-5-9-14)24-20(26)17(29-22(24)23-13)12-15-10-6-7-11-16(15)25/h3-12,19,25H,1-2H3/b17-12+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6799 kcal/mol

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

Topological Properties
Globularity: 0.148022	Sterimol/B1: 2.81094	Sterimol/B2: 4.45063	Sterimol/B3: 5.08739
Sterimol/B4: 8.50035	Sterimol/L: 15.2189

Surface and Volume Properties
Accessible surface: 636.103	Positive charged surface: 388.956	Negative charged surface: 247.147	Volume: 366.75
Hydrophobic surface: 497.326	Hydrophilic surface: 138.777

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.