MMsINC Database Search


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MMsINC code: MMs01279779

Type: Neutral
Formula: C₂₂H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C22H18N2O6S/c25-21(19-13-23-20-6-2-1-5-18(19)20)14-30-22(26)15-7-9-17(10-8-15)31(27,28)24-12-16-4-3-11-29-16/h1-11,13,23-24H,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7 kcal/mol

Physical Properties
Molecular Weight: 438.46 g/mol	logS: -5.51321	SlogP: 3.5455	Reactive groups: 0

Topological Properties
Globularity: 0.0447939	Sterimol/B1: 2.35979	Sterimol/B2: 3.6101	Sterimol/B3: 5.44815
Sterimol/B4: 7.70822	Sterimol/L: 21.6888

Surface and Volume Properties
Accessible surface: 717.874	Positive charged surface: 347.758	Negative charged surface: 364.273	Volume: 383.25
Hydrophobic surface: 501.924	Hydrophilic surface: 215.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.