MMsINC Database Search


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MMsINC code: MMs02723412

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-16(2)23-28(25,26)20-11-6-17(7-12-20)8-13-21(24)22-15-14-18-4-9-19(27-3)10-5-18/h4-7,9-12,16,23H,8,13-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2566 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -3.84655	SlogP: 2.67334	Reactive groups: 0

Topological Properties
Globularity: 0.0256352	Sterimol/B1: 2.55989	Sterimol/B2: 3.50551	Sterimol/B3: 4.40689
Sterimol/B4: 5.86386	Sterimol/L: 24.398

Surface and Volume Properties
Accessible surface: 728.419	Positive charged surface: 477.265	Negative charged surface: 251.153	Volume: 392.375
Hydrophobic surface: 551.933	Hydrophilic surface: 176.486

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.