MMsINC Database Search


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MMsINC code: MMs00204659

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OCC)cc(OCC)c2)cc1

InChI:

InChI=1/C22H22N2O4S/c1-3-27-18-12-15(13-19(14-18)28-4-2)21(25)23-16-7-9-17(10-8-16)24-22(26)20-6-5-11-29-20/h5-14H,3-4H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.191 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.88671	SlogP: 5.0501	Reactive groups: 0

Topological Properties
Globularity: 0.0157379	Sterimol/B1: 2.13948	Sterimol/B2: 3.00694	Sterimol/B3: 3.73125
Sterimol/B4: 9.44792	Sterimol/L: 22.4332

Surface and Volume Properties
Accessible surface: 724.779	Positive charged surface: 419.336	Negative charged surface: 305.443	Volume: 382
Hydrophobic surface: 584.578	Hydrophilic surface: 140.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.