MMsINC Database Search


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MMsINC code: MMs00960448

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C22H18N2O2S/c1-26-16-7-4-6-15(12-16)14-23-22(25)18-13-20(21-10-5-11-27-21)24-19-9-3-2-8-17(18)19/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)=89.2855 kcal/mol

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

Topological Properties
Globularity: 0.0575151	Sterimol/B1: 2.47144	Sterimol/B2: 5.83919	Sterimol/B3: 6.69063
Sterimol/B4: 6.73967	Sterimol/L: 17.1051

Surface and Volume Properties
Accessible surface: 649.653	Positive charged surface: 361.249	Negative charged surface: 283.265	Volume: 356.125
Hydrophobic surface: 583.391	Hydrophilic surface: 66.262

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.