MMsINC Database Search


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MMsINC code: MMs00263255

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NC(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-4-17(2)22-21(24)16-23(15-14-18-8-6-5-7-9-18)28(25,26)20-12-10-19(27-3)11-13-20/h5-13,17H,4,14-16H2,1-3H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.872 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.20695	SlogP: 2.84327	Reactive groups: 0

Topological Properties
Globularity: 0.123587	Sterimol/B1: 2.56343	Sterimol/B2: 2.81848	Sterimol/B3: 5.89955
Sterimol/B4: 10.851	Sterimol/L: 16.2347

Surface and Volume Properties
Accessible surface: 672.972	Positive charged surface: 433.259	Negative charged surface: 239.713	Volume: 392.375
Hydrophobic surface: 552.477	Hydrophilic surface: 120.495

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.