MMsINC Database Search


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MMsINC code: MMs00341369

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccccc3C)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-14-7-3-4-8-16(14)21(25)23-18-13-15(11-12-19(18)26-2)22-24-17-9-5-6-10-20(17)27-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.544 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -7.24994	SlogP: 5.53262	Reactive groups: 0

Topological Properties
Globularity: 0.01762	Sterimol/B1: 2.1234	Sterimol/B2: 2.27696	Sterimol/B3: 3.92131
Sterimol/B4: 10.1817	Sterimol/L: 18.3676

Surface and Volume Properties
Accessible surface: 639.605	Positive charged surface: 378.718	Negative charged surface: 260.887	Volume: 354.875
Hydrophobic surface: 587.903	Hydrophilic surface: 51.702

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.