MMsINC Database Search


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MMsINC code: MMs00282322

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C21H28N2O4S/c1-5-17(4)22-21(24)15-23(18-9-11-19(12-10-18)27-6-2)28(25,26)20-13-7-16(3)8-14-20/h7-14,17H,5-6,15H2,1-4H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0007 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.00257	SlogP: 3.50372	Reactive groups: 0

Topological Properties
Globularity: 0.196893	Sterimol/B1: 2.48469	Sterimol/B2: 2.74434	Sterimol/B3: 6.71526
Sterimol/B4: 11.5051	Sterimol/L: 15.7404

Surface and Volume Properties
Accessible surface: 674.897	Positive charged surface: 431.165	Negative charged surface: 243.732	Volume: 394
Hydrophobic surface: 524.922	Hydrophilic surface: 149.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.