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MMsINC code: MMs01833734

Type: Tautomer
Formula: C₂₁H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N1C(=O)C=C(O)N(Cc2ccc(OCC)cc2)C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O7S/c1-3-29-16-7-5-15(6-8-16)14-22-19(24)13-20(25)23(21(22)26)31(27,28)18-11-9-17(10-12-18)30-4-2/h5-13,24H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4136 kcal/mol

Physical Properties
Molecular Weight: 446.48 g/mol	logS: -4.73439	SlogP: 3.3029	Reactive groups: 0

Topological Properties
Globularity: 0.143383	Sterimol/B1: 2.18311	Sterimol/B2: 3.88548	Sterimol/B3: 4.73755
Sterimol/B4: 11.7725	Sterimol/L: 14.3609

Surface and Volume Properties
Accessible surface: 697.274	Positive charged surface: 428.335	Negative charged surface: 268.939	Volume: 390.875
Hydrophobic surface: 490.519	Hydrophilic surface: 206.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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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Parent related molecule:

MMs01833733
IBS-ZINC02328532