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MMsINC code: MMs02787923

Type: Tautomer
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c(Nc2ccccc2)c(cc1/C(/O)=C\C(=O)Nc1ccccc1)C(=O)C

InChI:

InChI=1/C21H18N2O3S/c1-14(24)17-12-19(27-21(17)23-16-10-6-3-7-11-16)18(25)13-20(26)22-15-8-4-2-5-9-15/h2-13,23,25H,1H3,(H,22,26)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.931 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.58529	SlogP: 5.2319	Reactive groups: 0

Topological Properties
Globularity: 0.21268	Sterimol/B1: 2.12525	Sterimol/B2: 2.33564	Sterimol/B3: 6.85218
Sterimol/B4: 9.30749	Sterimol/L: 15.1617

Surface and Volume Properties
Accessible surface: 641.541	Positive charged surface: 354.768	Negative charged surface: 286.773	Volume: 353
Hydrophobic surface: 516.224	Hydrophilic surface: 125.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02787919
PUBCHEM-ZINC01207200