MMsINC Database Search


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MMsINC code: MMs00888418

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCOC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N2O4S/c1-21(2,3)18-9-11-19(12-10-18)28(25,26)23-15-16-5-7-17(8-6-16)20(24)22-13-14-27-4/h5-12,23H,13-15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1924 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.29911	SlogP: 3.1052	Reactive groups: 0

Topological Properties
Globularity: 0.0335487	Sterimol/B1: 3.58595	Sterimol/B2: 4.11571	Sterimol/B3: 4.60382
Sterimol/B4: 5.04004	Sterimol/L: 22.3943

Surface and Volume Properties
Accessible surface: 724.031	Positive charged surface: 470.116	Negative charged surface: 253.915	Volume: 388.75
Hydrophobic surface: 537.429	Hydrophilic surface: 186.602

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.