MMsINC Database Search


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MMsINC code: MMs02787920

Type: Tautomer
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c(Nc2ccccc2)c(cc1C(=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/h2-13,22-23,26H,1H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.56697	SlogP: 5.3885	Reactive groups: 1

Topological Properties
Globularity: 0.0242863	Sterimol/B1: 2.05344	Sterimol/B2: 2.93511	Sterimol/B3: 3.22226
Sterimol/B4: 11.0965	Sterimol/L: 18.0958

Surface and Volume Properties
Accessible surface: 644.573	Positive charged surface: 344.784	Negative charged surface: 299.789	Volume: 352.375
Hydrophobic surface: 528.94	Hydrophilic surface: 115.633

Pharmacophoric Properties
Hydrogen bond donors: 4	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