MMsINC Database Search


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MMsINC code: MMs03113084

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C22H20N2O4S/c1-28-20-9-4-17(5-10-20)6-13-22(25)19-7-11-21(12-8-19)29(26,27)24-16-18-3-2-14-23-15-18/h2-15,24H,16H2,1H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6482 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -4.36163	SlogP: 3.7312	Reactive groups: 1

Topological Properties
Globularity: 0.0609659	Sterimol/B1: 2.11844	Sterimol/B2: 4.0328	Sterimol/B3: 5.49759
Sterimol/B4: 8.60618	Sterimol/L: 19.894

Surface and Volume Properties
Accessible surface: 701.024	Positive charged surface: 404.915	Negative charged surface: 296.109	Volume: 377.625
Hydrophobic surface: 555.402	Hydrophilic surface: 145.622

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.