MMsINC Database Search


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MMsINC code: MMs00379772

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1nc2cc(OC)ccc2cc1CC

InChI:

InChI=1/C22H24N2O3S/c1-4-15-12-16-10-11-17(26-3)13-19(16)24-22(15)28-14-21(25)23-18-8-6-7-9-20(18)27-5-2/h6-13H,4-5,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.643 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.40617	SlogP: 4.93527	Reactive groups: 0

Topological Properties
Globularity: 0.0371975	Sterimol/B1: 2.1115	Sterimol/B2: 2.56174	Sterimol/B3: 4.93125
Sterimol/B4: 10.958	Sterimol/L: 17.8738

Surface and Volume Properties
Accessible surface: 709.859	Positive charged surface: 479.064	Negative charged surface: 225.398	Volume: 384.125
Hydrophobic surface: 574.613	Hydrophilic surface: 135.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.