MMsINC Database Search


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MMsINC code: MMs02498821

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

s1c2c(nc1\C=C(\NC(=O)c1ccccc1)/c1ccccc1O)cccc2

InChI:

InChI=1/C22H16N2O2S/c25-19-12-6-4-10-16(19)18(24-22(26)15-8-2-1-3-9-15)14-21-23-17-11-5-7-13-20(17)27-21/h1-14,25H,(H,24,26)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.397 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -5.79316	SlogP: 4.93	Reactive groups: 0

Topological Properties
Globularity: 0.0930707	Sterimol/B1: 2.48615	Sterimol/B2: 3.5574	Sterimol/B3: 4.13768
Sterimol/B4: 10.6178	Sterimol/L: 16.125

Surface and Volume Properties
Accessible surface: 615.26	Positive charged surface: 336.077	Negative charged surface: 279.183	Volume: 350
Hydrophobic surface: 524.022	Hydrophilic surface: 91.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.