MMsINC Database Search


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MMsINC code: MMs01056974

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S1CCOC(C)=C1C(=O)Nc1ccccc1C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C21H22N2O4S/c1-14-19(28-11-10-27-14)21(25)23-18-9-4-3-8-17(18)20(24)22-13-15-6-5-7-16(12-15)26-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.856 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.35724	SlogP: 3.825	Reactive groups: 0

Topological Properties
Globularity: 0.0538478	Sterimol/B1: 2.84997	Sterimol/B2: 5.33783	Sterimol/B3: 5.75238
Sterimol/B4: 6.26052	Sterimol/L: 19.0259

Surface and Volume Properties
Accessible surface: 682.52	Positive charged surface: 457.631	Negative charged surface: 224.889	Volume: 371.25
Hydrophobic surface: 581.882	Hydrophilic surface: 100.638

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.