MMsINC Database Search


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MMsINC code: MMs03836393

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H26N2O3S/c1-3-4-13-26-18-9-11-19(12-10-18)27(24,25)23-16(2)14-17-15-22-21-8-6-5-7-20(17)21/h5-12,15-16,22-23H,3-4,13-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4936 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.76392	SlogP: 4.25627	Reactive groups: 0

Topological Properties
Globularity: 0.161059	Sterimol/B1: 3.87048	Sterimol/B2: 4.97584	Sterimol/B3: 5.02149
Sterimol/B4: 5.18106	Sterimol/L: 16.3932

Surface and Volume Properties
Accessible surface: 605.004	Positive charged surface: 391.957	Negative charged surface: 210.537	Volume: 374.875
Hydrophobic surface: 449.008	Hydrophilic surface: 155.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.