MMsINC Database Search


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MMsINC code: MMs01346587

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H22N2O4S/c1-20(2,3)21(13-15-9-5-4-6-10-15)18(23)14-22-19(24)16-11-7-8-12-17(16)27(22,25)26/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.502 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.64258	SlogP: 2.9248	Reactive groups: 0

Topological Properties
Globularity: 0.105993	Sterimol/B1: 3.46537	Sterimol/B2: 3.90353	Sterimol/B3: 4.08787
Sterimol/B4: 8.13525	Sterimol/L: 15.6204

Surface and Volume Properties
Accessible surface: 597.533	Positive charged surface: 314.975	Negative charged surface: 282.558	Volume: 351.75
Hydrophobic surface: 436.826	Hydrophilic surface: 160.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.