MMsINC Database Search


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MMsINC code: MMs02713673

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S(=O)(=O)(NC1(CCCCC1)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H19NO5S/c1-20-11-5-7-12(8-6-11)21(18,19)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5574 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -2.74022	SlogP: 1.761	Reactive groups: 0

Topological Properties
Globularity: 0.210217	Sterimol/B1: 2.865	Sterimol/B2: 4.46018	Sterimol/B3: 5.40096
Sterimol/B4: 5.80742	Sterimol/L: 13.2259

Surface and Volume Properties
Accessible surface: 478.347	Positive charged surface: 314.697	Negative charged surface: 163.65	Volume: 272.875
Hydrophobic surface: 334.651	Hydrophilic surface: 143.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02713674
PUBCHEM-ZINC00615030