MMsINC Database Search


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MMsINC code: MMs01464937

Type: Neutral
Formula: C₁₉H₂₀N₂O₇S

SMILES:

S(=O)(=O)(NCC(OCC(=O)NCc1cc2OCOc2cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O7S/c1-13-2-5-15(6-3-13)29(24,25)21-10-19(23)26-11-18(22)20-9-14-4-7-16-17(8-14)28-12-27-16/h2-8,21H,9-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5779 kcal/mol

Physical Properties
Molecular Weight: 420.442 g/mol	logS: -4.00052	SlogP: 1.12802	Reactive groups: 1

Topological Properties
Globularity: 0.0290434	Sterimol/B1: 2.24424	Sterimol/B2: 3.56006	Sterimol/B3: 3.61063
Sterimol/B4: 7.80634	Sterimol/L: 22.8738

Surface and Volume Properties
Accessible surface: 705.682	Positive charged surface: 425.726	Negative charged surface: 279.957	Volume: 363
Hydrophobic surface: 465.615	Hydrophilic surface: 240.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.