MMsINC Database Search


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MMsINC code: MMs01057076

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S1CCOC(C)=C1C(=O)Nc1ccc(cc1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C21H22N2O4S/c1-14-19(28-11-10-27-14)21(25)23-17-8-6-16(7-9-17)20(24)22-13-15-4-3-5-18(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)=112.979 kcal/mol

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

Topological Properties
Globularity: 0.0479835	Sterimol/B1: 2.38687	Sterimol/B2: 2.97389	Sterimol/B3: 5.91238
Sterimol/B4: 7.46457	Sterimol/L: 20.6936

Surface and Volume Properties
Accessible surface: 686.292	Positive charged surface: 452.769	Negative charged surface: 233.524	Volume: 370.5
Hydrophobic surface: 563.93	Hydrophilic surface: 122.362

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.