MMsINC Database Search


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MMsINC code: MMs00173709

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-27-16-10-8-15(9-11-16)23-21(25)14-24-13-18(17-5-2-3-6-19(17)24)22(26)20-7-4-12-28-20/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)=123.271 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -5.49508	SlogP: 4.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0757584	Sterimol/B1: 2.19698	Sterimol/B2: 5.27078	Sterimol/B3: 5.60268
Sterimol/B4: 7.74872	Sterimol/L: 17.7827

Surface and Volume Properties
Accessible surface: 660.234	Positive charged surface: 362.875	Negative charged surface: 291.418	Volume: 362.625
Hydrophobic surface: 573.9	Hydrophilic surface: 86.334

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.