MMsINC Database Search


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MMsINC code: MMs02648247

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C18H21NO4S/c1-14-12-19(13-15(2)22-14)24(20,21)18-10-8-17(9-11-18)23-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8283 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -4.02705	SlogP: 3.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0768425	Sterimol/B1: 2.5108	Sterimol/B2: 3.51991	Sterimol/B3: 5.92751
Sterimol/B4: 6.55452	Sterimol/L: 16.7595

Surface and Volume Properties
Accessible surface: 594.277	Positive charged surface: 362.204	Negative charged surface: 232.072	Volume: 325.25
Hydrophobic surface: 488.89	Hydrophilic surface: 105.387

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

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.