MMsINC Database Search


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MMsINC code: MMs00913783

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-15-6-4-7-16(12-15)23-21(25)14-24-13-18(17-8-2-3-9-19(17)24)22(26)20-10-5-11-27-20/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)=113.552 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -5.91862	SlogP: 5.14732	Reactive groups: 0

Topological Properties
Globularity: 0.0717041	Sterimol/B1: 3.82467	Sterimol/B2: 4.03243	Sterimol/B3: 6.06079
Sterimol/B4: 7.11762	Sterimol/L: 17.0943

Surface and Volume Properties
Accessible surface: 638.49	Positive charged surface: 328.674	Negative charged surface: 304.828	Volume: 356.5
Hydrophobic surface: 563.815	Hydrophilic surface: 74.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.