MMsINC Database Search


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MMsINC code: MMs00685940

Type: Neutral
Formula: C₂₂H₁₆N₂O₄S

SMILES:

S1\C(=C/c2cc(OC(=O)c3c4c(ccc3)cccc4)c(OC)cc2)\C(=O)NC1=N

InChI:

InChI=1/C22H16N2O4S/c1-27-17-10-9-13(12-19-20(25)24-22(23)29-19)11-18(17)28-21(26)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3,(H2,23,24,25)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.342 kcal/mol

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -7.33374	SlogP: 4.20627	Reactive groups: 0

Topological Properties
Globularity: 0.0834027	Sterimol/B1: 2.2078	Sterimol/B2: 4.79545	Sterimol/B3: 5.27933
Sterimol/B4: 9.0872	Sterimol/L: 19.513

Surface and Volume Properties
Accessible surface: 656.762	Positive charged surface: 369.159	Negative charged surface: 277.265	Volume: 359.75
Hydrophobic surface: 456.812	Hydrophilic surface: 199.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.