MMsINC Database Search


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MMsINC code: MMs03699254

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(OC)=O)Cc1ccccc1

InChI:

InChI=1/C17H19NO5S/c1-23-17(20)16(11-13-7-9-15(19)10-8-13)18-24(21,22)12-14-5-3-2-4-6-14/h2-10,16,18-19H,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7307 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.04249	SlogP: 1.86227	Reactive groups: 0

Topological Properties
Globularity: 0.131432	Sterimol/B1: 2.18589	Sterimol/B2: 3.60962	Sterimol/B3: 4.28537
Sterimol/B4: 10.1959	Sterimol/L: 15.2713

Surface and Volume Properties
Accessible surface: 593.319	Positive charged surface: 357.594	Negative charged surface: 235.725	Volume: 316.5
Hydrophobic surface: 461.386	Hydrophilic surface: 131.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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.