MMsINC Database Search


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MMsINC code: MMs01057060

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(ccc1)C(=O)NCc1ccccc1C

InChI:

InChI=1/C21H22N2O3S/c1-14-6-3-4-7-17(14)13-22-20(24)16-8-5-9-18(12-16)23-21(25)19-15(2)26-10-11-27-19/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)=106.842 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.78078	SlogP: 4.12482	Reactive groups: 0

Topological Properties
Globularity: 0.0429073	Sterimol/B1: 2.2567	Sterimol/B2: 3.73624	Sterimol/B3: 6.0621
Sterimol/B4: 6.54838	Sterimol/L: 20.5245

Surface and Volume Properties
Accessible surface: 660.9	Positive charged surface: 400.564	Negative charged surface: 260.337	Volume: 362.25
Hydrophobic surface: 544.041	Hydrophilic surface: 116.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.