MMsINC Database Search


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MMsINC code: MMs00861363

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C22H18N2O2S/c1-26-20-10-5-2-7-15(20)14-23-22(25)17-13-19(21-11-6-12-27-21)24-18-9-4-3-8-16(17)18/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5794 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -5.95556	SlogP: 5.1683	Reactive groups: 0

Topological Properties
Globularity: 0.108929	Sterimol/B1: 2.42748	Sterimol/B2: 6.49831	Sterimol/B3: 7.15608
Sterimol/B4: 7.28758	Sterimol/L: 15.6173

Surface and Volume Properties
Accessible surface: 657.365	Positive charged surface: 366.402	Negative charged surface: 284.972	Volume: 355.25
Hydrophobic surface: 597.467	Hydrophilic surface: 59.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.