MMsINC Database Search


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MMsINC code: MMs01573205

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

s1cccc1CNC(=O)COC(=O)c1cc(nc2c1cccc2)-c1oc(cc1)C

InChI:

InChI=1/C22H18N2O4S/c1-14-8-9-20(28-14)19-11-17(16-6-2-3-7-18(16)24-19)22(26)27-13-21(25)23-12-15-5-4-10-29-15/h2-11H,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2255 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -6.37831	SlogP: 4.60432	Reactive groups: 0

Topological Properties
Globularity: 0.0146936	Sterimol/B1: 2.14235	Sterimol/B2: 3.45926	Sterimol/B3: 3.7559
Sterimol/B4: 12.4835	Sterimol/L: 19.0001

Surface and Volume Properties
Accessible surface: 713.357	Positive charged surface: 384.337	Negative charged surface: 323.484	Volume: 374.875
Hydrophobic surface: 602.004	Hydrophilic surface: 111.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.