MMsINC Database Search


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MMsINC code: MMs01322588

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N1CCc2c1cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C23H22N2O4S/c1-2-29-18-11-13-19(14-12-18)30(27,28)24-21-9-5-4-8-20(21)23(26)25-16-15-17-7-3-6-10-22(17)25/h3-14,24H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.535 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.47218	SlogP: 4.08897	Reactive groups: 0

Topological Properties
Globularity: 0.209358	Sterimol/B1: 2.25738	Sterimol/B2: 2.96661	Sterimol/B3: 7.51004
Sterimol/B4: 8.59422	Sterimol/L: 16.8564

Surface and Volume Properties
Accessible surface: 674.495	Positive charged surface: 397.492	Negative charged surface: 277.003	Volume: 383.75
Hydrophobic surface: 553.945	Hydrophilic surface: 120.55

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.