MMsINC Database Search


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MMsINC code: MMs01013470

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

s1cccc1-c1n(c2c(c1)cccc2)CC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C22H20N2O2S/c1-26-18-8-4-6-16(12-18)14-23-22(25)15-24-19-9-3-2-7-17(19)13-20(24)21-10-5-11-27-21/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)=82.1921 kcal/mol

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

Topological Properties
Globularity: 0.0276423	Sterimol/B1: 2.77484	Sterimol/B2: 3.7263	Sterimol/B3: 6.14758
Sterimol/B4: 6.9121	Sterimol/L: 17.7678

Surface and Volume Properties
Accessible surface: 652.404	Positive charged surface: 383.723	Negative charged surface: 263.292	Volume: 363.75
Hydrophobic surface: 603.416	Hydrophilic surface: 48.988

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.