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MMsINC code: MMs02787922

Type: Tautomer
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c(Nc2ccccc2)c(cc1C(=O)CC(=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/h2-12,23H,13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.407 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.61866	SlogP: 4.9058	Reactive groups: 0

Topological Properties
Globularity: 0.0238742	Sterimol/B1: 2.12646	Sterimol/B2: 2.83617	Sterimol/B3: 3.2543
Sterimol/B4: 10.9626	Sterimol/L: 18.5717

Surface and Volume Properties
Accessible surface: 647.884	Positive charged surface: 358.363	Negative charged surface: 289.521	Volume: 350.375
Hydrophobic surface: 532.299	Hydrophilic surface: 115.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02787919
PUBCHEM-ZINC01207200