MMsINC Database Search


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MMsINC code: MMs01003687

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N(CC)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H26N2O4S/c1-4-23(19-7-5-6-16(2)14-19)22(26)11-13-29(27,28)20-8-9-21-18(15-20)10-12-24(21)17(3)25/h5-9,14-15H,4,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3222 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.38639	SlogP: 3.12089	Reactive groups: 0

Topological Properties
Globularity: 0.0711055	Sterimol/B1: 2.74003	Sterimol/B2: 2.75771	Sterimol/B3: 5.85297
Sterimol/B4: 7.9725	Sterimol/L: 19.4581

Surface and Volume Properties
Accessible surface: 710.304	Positive charged surface: 426.356	Negative charged surface: 283.948	Volume: 392.125
Hydrophobic surface: 573.351	Hydrophilic surface: 136.953

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.