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MMsINC code: MMs00676607

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(OC)cc1

InChI:

InChI=1/C22H18N2O4S/c1-28-16-8-6-15(7-9-16)19-18(20(25)17-5-3-11-29-17)21(26)22(27)24(19)13-14-4-2-10-23-12-14/h2-12,19,26H,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3412 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -4.22941	SlogP: 4.2921	Reactive groups: 1

Topological Properties
Globularity: 0.155159	Sterimol/B1: 2.43332	Sterimol/B2: 3.4842	Sterimol/B3: 4.74389
Sterimol/B4: 9.40843	Sterimol/L: 15.3997

Surface and Volume Properties
Accessible surface: 605.721	Positive charged surface: 367.123	Negative charged surface: 238.598	Volume: 368.375
Hydrophobic surface: 472.166	Hydrophilic surface: 133.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00676608
CHEMBRIDGE-ZINC01162750