MMsINC Database Search


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MMsINC code: MMs01359049

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(NCC(OCc1cc(ccc1OC)C(=O)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO6S/c1-13-4-7-17(8-5-13)27(23,24)20-11-19(22)26-12-16-10-15(14(2)21)6-9-18(16)25-3/h4-10,20H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6491 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -4.2355	SlogP: 2.49432	Reactive groups: 1

Topological Properties
Globularity: 0.0495877	Sterimol/B1: 2.52053	Sterimol/B2: 4.21582	Sterimol/B3: 6.12972
Sterimol/B4: 7.44426	Sterimol/L: 17.5869

Surface and Volume Properties
Accessible surface: 674.246	Positive charged surface: 402.057	Negative charged surface: 272.189	Volume: 353.875
Hydrophobic surface: 504.299	Hydrophilic surface: 169.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.