MMsINC Database Search


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MMsINC code: MMs00146044

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O5S/c1-3-28-19-10-8-18(9-11-19)24(16-22(25)23-15-20-5-4-14-29-20)30(26,27)21-12-6-17(2)7-13-21/h4-14H,3,15-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4194 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -5.66585	SlogP: 3.76482	Reactive groups: 0

Topological Properties
Globularity: 0.0837098	Sterimol/B1: 2.22953	Sterimol/B2: 3.49522	Sterimol/B3: 4.84894
Sterimol/B4: 13.9223	Sterimol/L: 16.6234

Surface and Volume Properties
Accessible surface: 727.894	Positive charged surface: 424.091	Negative charged surface: 303.803	Volume: 399.625
Hydrophobic surface: 591.059	Hydrophilic surface: 136.835

Pharmacophoric Properties
Hydrogen bond donors: 1	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.