MMsINC Database Search


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MMsINC code: MMs01013494

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

s1cccc1-c1n(c2c(c1)cccc2)CC(=O)NCc1ccccc1OC

InChI:

InChI=1/C22H20N2O2S/c1-26-20-10-5-3-8-17(20)14-23-22(25)15-24-18-9-4-2-7-16(18)13-19(24)21-11-6-12-27-21/h2-13H,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5445 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.57737	SlogP: 5.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0352816	Sterimol/B1: 2.75837	Sterimol/B2: 3.46938	Sterimol/B3: 3.62235
Sterimol/B4: 9.79569	Sterimol/L: 16.2597

Surface and Volume Properties
Accessible surface: 650.711	Positive charged surface: 381.434	Negative charged surface: 263.891	Volume: 363.125
Hydrophobic surface: 613.075	Hydrophilic surface: 37.636

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.