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MMsINC code: MMs02624677

Type: Tautomer
Formula: C₂₂H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C22H18N2O3S/c1-14-6-8-16(9-7-14)19-18(20(25)17-5-3-11-28-17)21(26)22(27)24(19)13-15-4-2-10-23-12-15/h2-12,19,26H,13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4463 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -4.65295	SlogP: 4.59192	Reactive groups: 1

Topological Properties
Globularity: 0.30856	Sterimol/B1: 2.39531	Sterimol/B2: 3.44349	Sterimol/B3: 6.44915
Sterimol/B4: 10.758	Sterimol/L: 14.4508

Surface and Volume Properties
Accessible surface: 628.993	Positive charged surface: 353.337	Negative charged surface: 275.656	Volume: 363.375
Hydrophobic surface: 506.236	Hydrophilic surface: 122.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02624676
PHARMEK-ZINC04312457